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

3-Methyl-2-butanol

Odors

Receptor Interaction

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

General Information

Common Name: 3-Methyl-2-butanol
IUPAC Name: 3-methylbutan-2-ol
Molecular Formula: C5H12O
SMILES: CC(C)C(C)O
Inchi: 1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
Inchi Key: MXLMTQWGSQIYOW-UHFFFAOYSA-N
Cas No: 598-75-4

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: 11732
Zinc: ZINC1696686
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 1
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -50
Boiling Point (°C@760.00mm Hg) 112.00 to 114.00
Vapor Pressure (mmHg@25.00 °C) 10.57
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.023
iLOGP 1.77
XLOGP3 1.28
WLOGP 1.02
MLOGP 1.16
ESOL Log S -1.13
ESOL Solubility (mg/ml) 6.58
ESOL Solubility (mol/l) 0.075
ESOL Class: esol_class Very soluble
Ali Log S -1.30
Ali Solubility (mg/ml) 4.37
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.46
Silicos-IT Solubility (mg/ml) 30.4
Silicos-IT Solubility (mol/l) 0.35
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.781
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.75
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