OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Propionic acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: 0.16 ul/l
Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

General Information

Common Name: Propionic acid
IUPAC Name: propanoic acid
Molecular Formula: C3H6O2
SMILES: CCC(=O)O
Inchi: 1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
Inchi Key: XBDQKXXYIPTUBI-UHFFFAOYSA-N
Cas No: 79-09-4

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 1032
Zinc: ZINC6050663
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.08
Mass (g/mol) 74.037
Molar Refractivity 18.31
Net Charge -1
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -24.00 to -23.00
Boiling Point (°C@760.00mm Hg) 140.00 to 141.00
Vapor Pressure (mmHg@25.00 °C) 4.227
Vapor Density (Air =1) 2.56
Fraction Csp3 0.67
LogP 0.481
iLOGP 0.89
XLOGP3 0.33
WLOGP 0.48
MLOGP 0.03
ESOL Log S -0.44
ESOL Solubility (mg/ml) 26.8
ESOL Solubility (mol/l) 0.362
ESOL Class: esol_class Very soluble
Ali Log S -0.68
Ali Solubility (mg/ml) 15.6
Ali Solubility (mol/l) 0.21
Ali Class Very soluble
Silicos-IT LogSw 0.09
Silicos-IT Solubility (mg/ml) 90.7
Silicos-IT Solubility (mol/l) 1.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.52
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.132
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.58
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0