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Valeric acid

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

15550249

Saito H, Kubota M, Roberts RW, Chi Q, Matsunami H. RTP family members induce functional expression of mammalian odorant receptors. Cell. 2004 Nov 24;119(5):679-91. doi: 10.1016/j.cell.2004.11.021.

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.

General Information

Common Name: Valeric acid
IUPAC Name: pentanoic acid
Molecular Formula: C5H10O2
SMILES: CCCCC(=O)O
Inchi: 1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)
Inchi Key: NQPDZGIKBAWPEJ-UHFFFAOYSA-N
Cas No: 109-52-4

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7991
Zinc: ZINC31500905
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.92
Net Charge -1
HBD 1
HBA 2
Rt Bonds 3
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -35.00 to -34.00
Boiling Point (°C@760.00mm Hg) 184.00 to 186.00
Vapor Pressure (mmHg@25.00 °C) 0.452
Vapor Density (Air =1) 3.5
Fraction Csp3 0.80
LogP 1.261
iLOGP 1.32
XLOGP3 1.39
WLOGP 1.26
MLOGP 0.89
ESOL Log S -1.15
ESOL Solubility (mg/ml) 7.22
ESOL Solubility (mol/l) 0.071
ESOL Class: esol_class Very soluble
Ali Log S -1.78
Ali Solubility (mg/ml) 1.71
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.78
Silicos-IT Solubility (mg/ml) 16.9
Silicos-IT Solubility (mol/l) 0.17
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.524
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.505
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