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

4-Methylpentanoic acid

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: 4-Methylpentanoic acid
IUPAC Name: 4-methylpentanoic acid
Molecular Formula: C6H12O2
SMILES: CC(C)CCC(=O)O
Inchi: 1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Inchi Key: FGKJLKRYENPLQH-UHFFFAOYSA-N
Cas No: 646-07-1

Functional Group

Acid

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 12587
Zinc: ZINC391113
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.16
Mass (g/mol) 116.084
Molar Refractivity 32.73
Net Charge -1
HBD 1
HBA 2
Rt Bonds 3
Rings
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -33
Boiling Point (°C@760.00mm Hg) 199.00 to 201.00
Vapor Pressure (mmHg@25.00 °C) 0.131
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.507
iLOGP 1.55
XLOGP3 1.41
WLOGP 1.51
MLOGP 1.27
ESOL Log S -1.25
ESOL Solubility (mg/ml) 6.52
ESOL Solubility (mol/l) 0.056
ESOL Class: esol_class Very soluble
Ali Log S -1.80
Ali Solubility (mg/ml) 1.85
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.83
Silicos-IT Solubility (mg/ml) 17.1
Silicos-IT Solubility (mol/l) 0.15
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.01
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.395
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.985
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