NPs Basic Information

Name
Aspirin
Molecular Formula C9H8O4
IUPAC Name*
2-acetyloxybenzoic acid
SMILES
CC(=O)OC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Synonyms
aspirin; ACETYLSALICYLIC ACID; 50-78-2; 2-Acetoxybenzoic acid; 2-(Acetyloxy)benzoic acid; O-Acetylsalicylic acid; Acetylsalicylate; o-Acetoxybenzoic acid; Acylpyrin; Easprin; Ecotrin; Salicylic acid acetate; Acenterine; Acetophen; Polopiryna; Acetosal; Colfarit; o-Carboxyphenyl acetate; Acidum acetylsalicylicum; Enterosarein; Aceticyl; Acetonyl; Acetosalin; Acetylin; Aspirdrops; Benaspir; Measurin; Micristin; Pharmacin; Premaspin; Salcetogen; Temperal; Ecolen; Empirin; Endydol; Rhodine; Saletin; Rheumintabletten; Solprin acid; 2-acetyloxybenzoic acid; Benzoic acid, 2-(acetyloxy)-; Acetisal; Acetylsal; Aspirine; Bialpirina; Bialpirinia; Claradin; Clariprin; Entericin; Enterophen; Enterosarine; Globentyl; Neuronika; Salacetin; Solpyron; Acesal; Acisal; Asagran; Asteric; Cemirit; Decaten; Duramax; Extren; Globoid; Helicon; Idragin; Levius; Pirseal; Rhonal; Solfrin; Adiro; Aspec; Aspro; Novid; Yasta; Acetosalic acid; Triple-sal; Spira-Dine; ZORprin; Bi-prin; Acetilum acidulatum; Acimetten; Delgesic; Entrophen; Persistin; 2-Carboxyphenyl acetate; Acetilsalicilico; Dolean pH 8; A.S.A. empirin; XAXA; Acido acetilsalicilico; Contrheuma retard; Acide acetylsalicylique; ASA; Endosprin; Kapsazal; Bayer; Acetylsalicylsaure; aspirin (acetylsalicylic acid); Solprin; Triaminicin; Asatard; Durlaza; Tasprin; Nu-seals aspirin; Salicylic acid, acetate; Acido O-acetil-benzoico; Kyselina acetylsalicylova; 2-Acetoxybenzenecarboxylic acid; St. Joseph Aspirin for Adults; A.S.A.; St. Joseph; Kyselina 2-acetoxybenzoova; SP 189; Acetard; AC 5230; acetyl salicylate; Acetylsalicylsaeure; Azetylsalizylsaeure; S-211; ECM; CHEBI:15365; 2-(acetyloxy)benzoate; Acetylsalicylicum acidum; NSC-27223; o-(Acetyloxy)benzoic acid; NSC-406186; acide 2-(acetyloxy)benzoique; Acetylsalicylic acid (who-ip); R16CO5Y76E; Aspirin form II; component of Midol; NSC27223; component of Synirin; 8-hour Bayer; component of Zactirin; BAY1019036; component of Coricidin; component of Persistin; component of Robaxisal; o-Acetoxybenzoate; NCGC00015067-04; Acetysal; Istopirin; Magnecyl; Medisyl; Polopirin; Ronal; Bayer Buffered; DSSTox_CID_108; Aspro Clear; component of Ascodeen-30; Bayer Plus; WLN: QVR BOV1; Rheumin tabletten; AcetylsalicylicAcid; DSSTox_RID_75372; DSSTox_GSID_20108; Aspirina 03; Acetylsalycilic acid; acetyl salicylic acid; component of Darvon with A.S.A; Bayer Aspirin 8 Hour; Asaphen; Aspalon; Asprin; Bayer Children's Aspirin; Nu-seals; component of St. Joseph Cold Tablets; Aspir-Mox; Durlaza ER; Acetylsalicylsaure [German]; CAS-50-78-2; Acetoxybenzoic acid; Acetysalicylic acid; 11126-35-5; AIN; SMR000059138; Ascoden-30; Benzoicacid, 2-(acetyloxy)-; Acetylsalicyclic acid; CCRIS 3243; HSDB 652; Acide acetylsalicylique [French]; Acido acetilsalicilico [Italian]; Kyselina acetylsalicylova [Czech]; Acido O-acetil-benzoico [Italian]; SR-01000075668; Kyselina 2-acetoxybenzoova [Czech]; Bayer Extra Strength Aspirin for Migraine Pain; EINECS 200-064-1; NSC 27223; Aspirin [USP:BAN:JAN]; Bayer Enteric 325 mg Regular Strength; BRN 0779271; Bay E4465; UNII-R16CO5Y76E; Aspropharm; Bayer Enteric 81 mg Adult Low Strength; Cardioaspirin; Cardioaspirina; Acetyonyl; Asacard; Ascolong; Bayer Enteric 500 mg Arthritis Strength; Colsprin; Miniasal; Salospir; Acesan; Toldex; AI3-02956; 1oxr; 2-Acetoxybenzoate; Aspirin,(S); Aspalon (JAN); Durlaza (TN); Easprin (TN); MFCD00002430; acetyl-salicylic acid; Aspirin USP-26; acetyl salicyclic acid; o-(Acetyloxy)benzoate; Percodan (Salt/Mix); Ascriptin (Salt/Mix); Micrainin (Salt/Mix); 2-acetoxy benzoic acid; Spectrum_001245; 2-Acetylsalicyclic acid; ASPIRIN [VANDF]; ASPIRIN [HSDB]; Salicylic acid, acetyl-; ASPIRIN [JAN]; ASPIRIN [MI]; CHEMBL25; ASPIRIN [MART.]; Spectrum2_001899; Spectrum3_001295; Spectrum4_000099; Spectrum5_000740; Aspirin (JP17/USP); Lopac-A-5376; Salycylacetylsalicylic acid; ASPIRIN [USP-RS]; benzoic acid, 2-acetoxy-; Epitope ID:114151; Percodan Demi (Salt/Mix); Soma Compound (Salt/Mix); ZINC53; EC 200-064-1; Acetylsalicylic acid, 99%; Aspirin USP (3080); cid_2244; Pravigard PAC (Salt/Mix); SCHEMBL1353; 2-(Acetyloxy)-benzoic acid; Aspirin USP (2080B); Bay-e-4465; Acetylsalicylic acid-[13C]; Lopac0_000038; KBioGR_000398; KBioGR_002271; KBioSS_001725; KBioSS_002272; 4-10-00-00138 (Beilstein Handbook Reference); MLS001055329; MLS001066332; MLS001336045; MLS001336046; ASPIRIN [ORANGE BOOK]; BIDD:GT0118; DivK1c_000555; SPECTRUM1500130; SPBio_001838; Acetylsalicylic acid, >=99%; AXOTAL COMPONENT ASPIRIN; AZDONE COMPONENT ASPIRIN; CODOXY COMPONENT ASPIRIN; GTPL4139; (non-d)Acetylsalicylic Acid-d3; ASPIRIN [USP MONOGRAPH]; O-Acetylsalicylic acid; Aspirin; DTXSID5020108; Acetylsalicylic acid-carboxy-14c; AGGRENOX COMPONENT ASPIRIN; BDBM22360; DUOCOVER COMPONENT ASPIRIN; EXCEDRIN COMPONENT ASPIRIN; FIORINAL COMPONENT ASPIRIN; HMS501L17; KBio1_000555; KBio2_001725; KBio2_002271; KBio2_004293; KBio2_004839; KBio2_006861; KBio2_007407; KBio3_002149; KBio3_002751; NORGESIC COMPONENT ASPIRIN; PERCODAN COMPONENT ASPIRIN; Q-GESIC COMPONENT ASPIRIN; ROXIPRIN COMPONENT ASPIRIN; VICOPRIN COMPONENT ASPIRIN; YOSPRALA COMPONENT ASPIRIN; Empirin with Codeine (Salt/Mix); Acetylsalicylic acid, >=99.0%; cMAP_000006; component of Zactirin (Salt/Mix); DUOPLAVIN COMPONENT ASPIRIN; EQUAGESIC COMPONENT ASPIRIN; INVAGESIC COMPONENT ASPIRIN; LANORINAL COMPONENT ASPIRIN; MICRAININ COMPONENT ASPIRIN; NINDS_000555; ROBAXISAL COMPONENT ASPIRIN; ASPIRIN COMPONENT OF AXOTAL; ASPIRIN COMPONENT OF AZDONE; ASPIRIN COMPONENT OF CODOXY; HMS1920E13; HMS2090G03; HMS2091K13; HMS2233L18; HMS3260G17; HMS3372N15; HMS3656N14; HMS3715P19; HMS3866L03; HMS3885G03; Pharmakon1600-01500130; ACETYLSALICYLIC ACID [INCI]; BCP21790; ORPHENGESIC COMPONENT ASPIRIN; STR01551; ACETYLSALICYLIC ACID; ASPIRIN; ASPIRIN COMPONENT OF AGGRENOX; ASPIRIN COMPONENT OF DUOCOVER; ASPIRIN COMPONENT OF EXCEDRIN; ASPIRIN COMPONENT OF FIORINAL; ASPIRIN COMPONENT OF NORGESIC; ASPIRIN COMPONENT OF PERCODAN; ASPIRIN COMPONENT OF Q-GESIC; ASPIRIN COMPONENT OF ROXIPRIN; ASPIRIN COMPONENT OF VICOPRIN; ASPIRIN COMPONENT OF YOSPRALA; SYNALGOS-DC COMPONENT ASPIRIN; Tox21_110076; Tox21_202117; Tox21_300146; Tox21_500038; CCG-39490; NSC406186; NSC755899; s3017; STL137674; ACETYLSALICYLIC ACID [WHO-DD]; ASPIRIN COMPONENT OF DUOPLAVIN; ASPIRIN COMPONENT OF EQUAGESIC; ASPIRIN COMPONENT OF INVAGESIC; ASPIRIN COMPONENT OF LANORINAL; ASPIRIN COMPONENT OF MICRAININ; ASPIRIN COMPONENT OF ROBAXISAL; AKOS000118884; component of Ascodeen-30 (Salt/Mix); MEPRO-ASPIRIN COMPONENT ASPIRIN; PERCODAN-DEMI COMPONENT ASPIRIN; PRAVIGARD PAC COMPONENT ASPIRIN; SOMA COMPOUND COMPONENT ASPIRIN; Tox21_110076_1; ACETYLSALICYLIC ACID [EMA EPAR]; ACETYLSALICYLICUM ACIDUM [HPUS]; ASPIRIN COMPONENT OF ORPHENGESIC; CS-2001; DB00945; LP00038; NSC-755899; PL-2200; SDCCGSBI-0050027.P005; ASPIRIN COMPONENT OF SYNALGOS-DC; BAY-1019036; DARVON COMPOUND COMPONENT ASPIRIN; IDI1_000555; INVAGESIC FORTE COMPONENT ASPIRIN; TALWIN COMPOUND COMPONENT ASPIRIN; ACETYLSALICYLIC ACID [GREEN BOOK]; Acetylsalicylic acid, analytical standard; ACIDUM ACETYLSALICYLICUM (WHO-IP); NCGC00015067-01; NCGC00015067-02; NCGC00015067-03; NCGC00015067-05; NCGC00015067-06; NCGC00015067-07; NCGC00015067-08; NCGC00015067-09; NCGC00015067-10; NCGC00015067-11; NCGC00015067-12; NCGC00015067-13; NCGC00015067-14; NCGC00015067-24; NCGC00015067-26; NCGC00090977-01; NCGC00090977-02; NCGC00090977-03; NCGC00090977-04; NCGC00090977-05; NCGC00090977-06; NCGC00090977-07; NCGC00254034-01; NCGC00259666-01; NCGC00260723-01; ASPIRIN COMPONENT OF MEPRO-ASPIRIN; ASPIRIN COMPONENT OF PERCODAN-DEMI; ASPIRIN COMPONENT OF PRAVIGARD PAC; ASPIRIN COMPONENT OF SOMA COMPOUND; Aspirin, meets USP testing specifications; HY-14654; NCI60_002222; ORPHENGESIC FORTE COMPONENT ASPIRIN; ACETYLSALICYLIC ACID [EP MONOGRAPH]; SBI-0050027.P004; ASPIRIN COMPONENT OF DARVON COMPOUND; ASPIRIN COMPONENT OF INVAGESIC FORTE; ASPIRIN COMPONENT OF TALWIN COMPOUND; DS-017139; UNM-0000306102; ASPIRIN COMPONENT OF ORPHENGESIC FORTE; component of Darvon with A.S.A (Salt/Mix); EU-0100038; FT-0655181; FT-0661360; SW199665-2; CARISOPRODOL COMPOUND COMPONENT ASPIRIN; EN300-19606; A 5376; Acetylsalicylic Acid 1.0 mg/ml in Acetonitrile; C01405; D00109; E80792; Q18216; AB00051918-08; AB00051918_09; AB00051918_10; ASPIRIN COMPONENT OF CARISOPRODOL COMPOUND; Arthritis Pain Formula Maximum Strength (Salt/Mix); SR-01000075668-1; SR-01000075668-4; SR-01000075668-6; Acetylsalicylic acid, Vetec(TM) reagent grade, >=99%; Aspirin, British Pharmacopoeia (BP) Reference Standard; CLOPIDOGREL/ACETYLSALICYLIC ACID COMPONENT ASPIRIN; F2191-0068; Z104474430; ASPIRIN COMPONENT OF CLOPIDOGREL/ACETYLSALICYLIC ACID; Aspirin, United States Pharmacopeia (USP) Reference Standard; D41527A7-A9EB-472D-A7FC-312821130549; Acetylsalicylic acid, European Pharmacopoeia (EP) Reference Standard; Acetylsalicylic acid, BioReagent, plant cell culture tested, >=99.0%; Acetylsalicylic acid for peak identification, European Pharmacopoeia (EP) Reference Standard; Aspirin (Acetyl Salicylic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
CAS 50-78-2
PubChem CID 2244
ChEMBL ID CHEMBL25
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzoic acids and derivat
          • Direct Parent: Acylsalicylic acids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 180.16 ALogp: 1.2
HBD: 1 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 63.6 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.556

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.062 MDCK Permeability: 0.00002600
Pgp-inhibitor: 0 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.661 Plasma Protein Binding (PPB): 59.42%
Volume Distribution (VD): 0.234 Fu: 61.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.057
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.059 CYP2C9-substrate: 0.143
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.104
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.114

ADMET: Excretion

Clearance (CL): 2.736 Half-life (T1/2): 0.91

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.258
Drug-inuced Liver Injury (DILI): 0.554 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.756 Maximum Recommended Daily Dose: 0.009
Skin Sensitization: 0.511 Carcinogencity: 0.136
Eye Corrosion: 0.095 Eye Irritation: 0.99
Respiratory Toxicity: 0.266
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000055 0.558 D0GY5Z 1.000
ENC000301 0.491 D0N3UL 0.565
ENC000684 0.490 D0Y0JH 0.517
ENC001030 0.457 D07HBX 0.512
ENC003916 0.455 D08EBN 0.476
ENC000104 0.444 D08GJO 0.435
ENC000299 0.431 D0F5ZM 0.375
ENC001356 0.431 D0G2MH 0.370
ENC002235 0.420 D0E6OC 0.360
ENC000303 0.413 D05FTJ 0.349
*Note: the compound similarity was calculated by RDKIT.