ID: ALA14021

Max Phase: Phase

Molecular Formula: C3H6O2

Molecular Weight: 74.08

Molecule Type: Small molecule

Representations

Synonyms (11): Antischim b | Ethanecarboxylic acid | Luprosil | Metacetonic acid | Propanoic acid | Propionate | Propionic acid | E-280 | FEMA NO. 2924 | INS NO.280 | INS-280
Synonyms from Alternative Forms(11):

Canonical SMILES:  CCC(=O)O

Standard InChI:  InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

Standard InChI Key:  XBDQKXXYIPTUBI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 74.08

Molecular Weight (Monoisotopic): 74.0368

AlogP: 0.48

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.75

CX Basic pKa:

CX LogP: 0.48

CX LogD: -2.12

Aromatic Rings: 0

Heavy Atoms: 5

QED Weighted: 0.49

Np Likeness Score: 0.28

References

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12. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

13. Settimo L, Bellman K, Knegtel RM..  (2013)  Comparison of the accuracy of experimental and predicted pKa values of basic and acidic compounds.,  [PMID:24249037] [10.1007/s11095-013-1232-z]

14. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]

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17. Hansen AH, Sergeev E, Bolognini D, Sprenger RR, Ekberg JH, Ejsing CS, McKenzie CJ, Rexen Ulven E, Milligan G, Ulven T..  (2018)  Discovery of a Potent Thiazolidine Free Fatty Acid Receptor 2 Agonist with Favorable Pharmacokinetic Properties.,  61  (21): [PMID:30247908] [10.1021/acs.jmedchem.8b00855]

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Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• TP-search Transporter Database
• Patent Bioactivity Data
• IMI-CARE SARS-CoV-2 Data