Natural Product: ENC000148

NPs Basic Information

Download MOL File
Name
Acrylic acid
Molecular Formula C3H4O2
IUPAC Name*
prop-2-enoic acid
SMILES
C=CC(=O)O
InChI
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
InChIKey
NIXOWILDQLNWCW-UHFFFAOYSA-N
Synonyms
ACRYLIC ACID; 2-Propenoic acid; 79-10-7; Propenoic acid; prop-2-enoic acid; Vinylformic acid; Acroleic acid; Ethylenecarboxylic acid; Propene acid; Propenoate; ACRYLATE; Glacial acrylic acid; Acrylic acid, glacial; Kyselina akrylova; 9003-01-4; RCRA waste number U008; Carbopol 934p; NSC 4765; Carbopol 940; J94PBK7X8S; Acrylic resin; Aron; Antiprex A; CHEBI:18308; Versicol E9; NSC4765; Acrylic acid resin; Acrysol ase-75; C3:1n-1; Versicol E 7; Versicol E15; NSC-4765; Acrysol A 1; Acrysol A 3; Acrysol A 5; Acrysol A-1; Acrysol AC 5; Carbopol 960; Carboset 515; Primal Ase 60; Revacryl A191; Versicol K 11; Versicol S 25; Viscalex HV 30; Dispex C40; Acrysol WS-24; Cyguard 266; Joncryl 678; Jurimer AC 10H; Jurimer AC 10P; Nalfloc 636; Good-rite K 37; Revacryl A 191; 25987-55-7; Junlon 110; Viscon 103; Good-rite K 702; Good-rite K 732; Good-rite WS 801; NCGC00166246-01; Synthemul 90-588; Aron A 10H; Carboset Resin No. 515; OLD 01; PA 11M; PAA-25; Caswell No. 009A; Acrylates; P 11H; P-11H; WS 24; Acide acrylique; Acido acrilio; Acido acrilio [Spanish]; Acide acrylique [French]; WS 801; Kyselina akrylova [Czech]; R968; CCRIS 737; HSDB 1421; EINECS 201-177-9; UN2218; RCRA waste no. U008; UNII-J94PBK7X8S; allenediol; BRN 0635743; AI3-15717; Acrysol lmw-20X; XPA; ACRLYLIC ACID; Dow Latex 354; Acrylic acid, inhibited; CH2=CHCOOH; DSSTox_CID_28; (stabilized with MEHQ); Carbomer 934 (NF); Carbomer 940 (NF); Carbomer 941 (NF); Carbopol 910 (TN); Carbopol 934 (TN); Carbopol 940 (TN); Carbopol 941 (TN); Carbomer 934P (NF); Carbopol 934P (TN); Carbomer 910 (USAN); ACRYLIC ACID [MI]; Carbomer 1342 (NF); Carbopol 1342 (TN); EC 201-177-9; ACRYLIC ACID [HSDB]; ACRYLIC ACID [IARC]; ACRYLIC ACID [INCI]; DSSTox_RID_79425; WLN: QV1U1; DSSTox_GSID_39229; Araldite GT 7004 acrylate; 4-02-00-01455 (Beilstein Handbook Reference); UN 2218 (Salt/Mix); Acrylic acid, p.a., 99%; CHEMBL1213529; DTXSID0039229; ZINC895281; STR00040; Tox21_112372; LMFA01030193; MFCD00004367; NSC106034; NSC106035; NSC106036; NSC106037; NSC112122; NSC112123; NSC114472; NSC165257; NSC226569; STL281870; AKOS000118799; DB02579; NSC-106034; NSC-106035; NSC-106036; NSC-106037; NSC-112122; NSC-112123; NSC-114472; NSC-165257; NSC-226569; CAS-79-10-7; BP-30259; A0141; FT-0621875; FT-0660730; EN300-17959; C00511; C19501; D03392; D03393; D03394; D03395; D03396; D03397; Acrylic Acid contains 200ppm MEHQ as inhibitor; Acrylic acid, inhibited [UN2218] [Corrosive]; A830860; Q324628; Z57127944; F0001-2070; Acrylic acid, anhydrous, contains 200 ppm MEHQ as inhibitor, 99%; Acrylic acid, SAJ first grade, >=97.0%, contains 190-210 ppm MEHQ as stabilizer; 55927-87-2
CAS 79-10-7
PubChem CID 6581
ChEMBL ID CHEMBL1213529
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Acrylic acids and derivat
          • Direct Parent: Acrylic 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: 72.06 ALogp: 0.3
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 0
Heavy Atoms: 5 QED Weighted: 0.462

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.974 MDCK Permeability: 0.00002780
Pgp-inhibitor: 0 Pgp-substrate: 0.035
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.028

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.755 Plasma Protein Binding (PPB): 16.35%
Volume Distribution (VD): 0.352 Fu: 74.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.039 CYP2C19-substrate: 0.056
CYP2C9-inhibitor: 0.138 CYP2C9-substrate: 0.23
CYP2D6-inhibitor: 0.021 CYP2D6-substrate: 0.142
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.048

ADMET: Excretion

Clearance (CL): 4.755 Half-life (T1/2): 0.853

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.688
Drug-inuced Liver Injury (DILI): 0.121 AMES Toxicity: 0.046
Rat Oral Acute Toxicity: 0.962 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.774 Carcinogencity: 0.176
Eye Corrosion: 0.989 Eye Irritation: 0.995
Respiratory Toxicity: 0.639
*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
ENC000639 0.381 D04CRL 0.357
ENC000009 0.357 D02FLB 0.333
ENC001278 0.308 D0R3QY 0.308
ENC001220 0.300 D0M8AB 0.294
ENC000058 0.294 D09PUL 0.263
ENC000022 0.294 D0G4JI 0.263
ENC001095 0.292 D08QGD 0.250
ENC001586 0.280 D07CWD 0.222
ENC000879 0.273 D01BQK 0.222
ENC000061 0.263 D0R9BG 0.222
*Note: the compound similarity was calculated by RDKIT.