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2-Methyl-1-butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 0.045 mg/cu m (Odor low) 0.83 mg/cu m (Odor high)

General Information

Common Name: 2-Methyl-1-butanol
IUPAC Name: 2-methylbutan-1-ol
Molecular Formula: C5H12O
SMILES: CCC(C)CO
Inchi: 1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3
Inchi Key: QPRQEDXDYOZYLA-UHFFFAOYSA-N
Cas No: 137-32-6

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 8723
Zinc: ZINC1586738
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 88.15
Mass (g/mol) 88.089
Molar Refractivity 27.31
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) < -70
Boiling Point (°C@760.00mm Hg) 128.00 to 130.00
Vapor Pressure (mmHg@25.00 °C) 4.76
Vapor Density (Air =1) 3
Fraction Csp3 1.00
LogP 1.025
iLOGP 1.80
XLOGP3 1.29
WLOGP 1.02
MLOGP 1.16
ESOL Log S -1.07
ESOL Solubility (mg/ml) 7.55
ESOL Solubility (mol/l) 0.086
ESOL Class: esol_class Very soluble
Ali Log S -1.31
Ali Solubility (mg/ml) 4.27
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.84
Silicos-IT Solubility (mg/ml) 12.9
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) -5.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.429
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.99
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