Propionic acid

ID: ALA14021

Chembl Id: CHEMBL14021

Cas Number: 79-09-4

PubChem CID: 1032

Product Number: P110444

Max Phase: Phase

Molecular Formula: C3H6O2

Molecular Weight: 74.08

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Synonyms: Antischim b | Ethanecarboxylic acid | Luprosil | Metacetonic acid | Propanoic acid | Propionate | Propionic acid | E-280 | FEMA NO. 2924 | INS NO.280 | INS-280 | propionic acid|Propanoic acid|79-09-4|ethylformic acid|methylacetic acid|Carboxyethane|Metacetonic acid|Ethanecarboxylic acid|Pseudoacetic acid|Luprosil|Monoprop|Prozoin|propionate|Antischim B|Propionoic acid|Acide propionique|Methyl acetic acid|Sentry grain preserver|C3 acid|Tenox P grain preservative|Caswell No. 707|Propionsaeure|PropShow More

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

Alternative Forms

  1. Parent:

Associated Targets(Human)

K562 (73714 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HDAC1 Tclin Histone deacetylase (6747 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FFAR2 Tchem Free fatty acid receptor 2 (545 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLL Tbio DNA polymerase lambda (184 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
POLK Tbio DNA polymerase kappa (8653 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FFAR3 Tchem Free fatty acid receptor 3 (304 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FIBCD1 Tbio Fibrinogen C domain-containing protein 1 (33 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
OR51E2 Tchem Olfactory receptor 51E2 (144 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Candida albicans (78123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Saccharomyces cerevisiae (19171 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc22a6 Solute carrier family 22 member 6 (141 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc22a20 Solute carrier family 22 member 20 (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RAW264.7 (28094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Slc16a1 Monocarboxylate transporter 1 (151 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ffar2 Free fatty acid receptor 2 (35 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SARS-CoV-2 (38078 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: YesAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 74.08Molecular Weight (Monoisotopic): 74.0368AlogP: 0.48#Rotatable Bonds: 1
Polar Surface Area: 37.30Molecular Species: ACIDHBA: 1HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 4.75CX Basic pKa: CX LogP: 0.48CX LogD: -2.12
Aromatic Rings: Heavy Atoms: 5QED Weighted: 0.49Np Likeness Score: 0.28

References

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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]
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