Natural Product: ENC000058

NPs Basic Information

Download MOL File
Name
Propionic Acid
Molecular Formula C3H6O2
IUPAC Name*
propanoic acid
SMILES
CCC(=O)O
InChI
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
InChIKey
XBDQKXXYIPTUBI-UHFFFAOYSA-N
Synonyms
propionic acid; Propanoic acid; 79-09-4; ethylformic acid; methylacetic acid; Carboxyethane; Metacetonic acid; Ethanecarboxylic acid; Pseudoacetic acid; Luprosil; Monoprop; propionate; Prozoin; Antischim B; Propionoic acid; Acide propionique; Methyl acetic acid; Sentry grain preserver; C3 acid; Tenox P grain preservative; Caswell No. 707; Propionic acid grain preserver; FEMA No. 2924; Propionsaeure; Propcorn; Propkorn; propoic acid; Propioic acid; acide propanoique; Propionic acid (natural); Kyselina propionova; Acide propionique [French]; Kyselina propionova [Czech]; CCRIS 6096; proprionic acid; EPA Pesticide Chemical Code 077702; HSDB 1192; n-propionic acid; Toxi-Check; AI3-04167; CH3-CH2-COOH; UN1848; BRN 0506071; Propionic acid [NF]; CHEBI:30768; JHU490RVYR; CHEMBL14021; INS NO.280; 68937-68-8; INS-280; metacetonate; propanate; pseudoacetate; ethanecarboxylate; 68990-37-4; Propionic acid (NF); Propionic acid [UN1848] [Corrosive]; E-280; Propionic acid, >=99.5%; Propanyl acid; FEMA Number 2924; EINECS 201-176-3; UNII-JHU490RVYR; MFCD00002756; Luprisol; proponic acid; 1-propanoic acid; 2-methylacetic acid; EINECS 273-079-4; EtCO2H; Propionic acid solution; Propionic acid, 99%; Propanoic acid (9CI); C2H5COOH; DSSTox_CID_5961; bmse000179; Epitope ID:139981; Propionic acid, >=99%; Propionic acid, 99.5%; EC 201-176-3; PROPIONIC ACID [MI]; DSSTox_GSID_25961; Propionic Acid Reagent Grade; NATURAL PROPIONIC ACID; Propionic acid (6CI,8CI); PROPIONIC ACID [FCC]; 4-02-00-00695 (Beilstein Handbook Reference); Propionic acid, 99%, FCC; PROPIONIC ACID [FHFI]; PROPIONIC ACID [HSDB]; PROPIONIC ACID [INCI]; PROPIONIC ACID [VANDF]; GTPL1062; PROPIONIC ACID [MART.]; DTXSID8025961; PROPIONIC ACID [USP-RS]; PROPIONIC ACID [WHO-DD]; AMY4114; Methylacetic Acid, Propanoic Acid; DTXSID001015846; Propionic acid, ACS reagent grade; Carboxymethoxylaminehemihydrochloride; Propionic acid, analytical standard; ZINC6050663; Propionic acid, natural, 99%, FG; Tox21_304030; BDBM50082199; LMFA01010003; STL168039; Propionic acid, feed grade, 98.7%; AKOS000118853; DB03766; UN 1848; CAS-79-09-4; Propionic acid, for synthesis, 99.5%; NCGC00357239-01; Propionic acid, >=99.5%, FCC, FG; BP-20411; E280; Propionic acid, ACS reagent, >=99.5%; FT-0637136; FT-0658557; P0500; EN300-19540; Propionic acid, SAJ first grade, >=98.0%; C00163; D02310; Propionic acid 1000 microg/mL in Acetonitrile; Propionic acid, puriss. p.a., >=99.5% (GC); Q422956; F2191-0098; Z104474154; Propionic acid, BioReagent, suitable for insect cell culture, ~99%; Propionic acid, United States Pharmacopeia (USP) Reference Standard
CAS 79-09-4
PubChem CID 1032
ChEMBL ID CHEMBL14021
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Carboxylic acids
          • Direct Parent: Carboxylic 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: 74.08 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: 0.501

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.807 MDCK Permeability: 0.00027353
Pgp-inhibitor: 0.002 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.861 Plasma Protein Binding (PPB): 33.81%
Volume Distribution (VD): 0.253 Fu: 69.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.838
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.236
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.046

ADMET: Excretion

Clearance (CL): 6.993 Half-life (T1/2): 0.824

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.065
Drug-inuced Liver Injury (DILI): 0.121 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.05 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.247 Carcinogencity: 0.08
Eye Corrosion: 0.983 Eye Irritation: 0.992
Respiratory Toxicity: 0.071
*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
ENC000018 0.529 D0M8AB 0.467
ENC000022 0.467 D04CRL 0.462
ENC000009 0.462 D02KJX 0.348
ENC000351 0.400 D0G4JI 0.333
ENC000289 0.400 D09PUL 0.333
ENC000031 0.400 D02FLB 0.333
ENC000315 0.391 D0EP8X 0.318
ENC000643 0.391 D08QGD 0.316
ENC000288 0.375 D00AMQ 0.308
ENC000677 0.368 D0R9BG 0.294
*Note: the compound similarity was calculated by RDKIT.