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4-Methyl-2-pentanol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Methyl-2-pentanol
IUPAC Name: 4-methylpentan-2-ol
Molecular Formula: C6H14O
SMILES: CC(C)CC(C)O
Inchi: 1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3
Inchi Key: WVYWICLMDOOCFB-UHFFFAOYSA-N
Cas No: 108-11-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 7910
Zinc: ZINC2041094
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.17
Mass (g/mol) 102.104
Molar Refractivity 32.12
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -90
Boiling Point (°C@760.00mm Hg) 132
Vapor Pressure (mmHg@25.00 °C) 3.679
Vapor Density (Air =1) 3.5
Fraction Csp3 1.00
LogP 1.413
iLOGP 2.08
XLOGP3 1.66
WLOGP 1.41
MLOGP 1.53
ESOL Log S -1.39
ESOL Solubility (mg/ml) 4.19
ESOL Solubility (mol/l) 0.041
ESOL Class: esol_class Very soluble
Ali Log S -1.70
Ali Solubility (mg/ml) 2.05
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.89
Silicos-IT Solubility (mg/ml) 13.1
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.74
Bioavailability Score 0.55
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 1.61
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