NPs Basic Information
|
Name |
Propionic Acid
|
| Molecular Formula | C3H6O2 | |
| IUPAC Name* |
propanoic acid
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|
| SMILES |
CCC(=O)O
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|
| InChI |
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
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|
| InChIKey |
XBDQKXXYIPTUBI-UHFFFAOYSA-N
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| 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
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|
| CAS | 79-09-4 | |
| PubChem CID | 1032 | |
| ChEMBL ID | CHEMBL14021 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.861 | Plasma Protein Binding (PPB): | 33.81% |
| Volume Distribution (VD): | 0.253 | Fu: | 69.14% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 6.993 | Half-life (T1/2): | 0.824 |
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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 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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