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2-Methyl-3-buten-2-OL

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methyl-3-buten-2-OL
IUPAC Name: 2-methylbut-3-en-2-ol
Molecular Formula: C5H10O
SMILES: CC(C)(C=C)O
Inchi: 1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
Inchi Key: HNVRRHSXBLFLIG-UHFFFAOYSA-N
Cas No: 115-18-4

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: 8257
Zinc: ZINC1733761
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.13
Mass (g/mol) 86.073
Molar Refractivity 26.87
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) -28
Boiling Point (°C@760.00mm Hg) 97.00 to 99.00
Vapor Pressure (mmHg@25.00 °C) 22.938999
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.943
iLOGP 1.75
XLOGP3 0.78
WLOGP 0.94
MLOGP 1.01
ESOL Log S -0.80
ESOL Solubility (mg/ml) 13.7
ESOL Solubility (mol/l) 0.159
ESOL Class: esol_class Very soluble
Ali Log S -0.79
Ali Solubility (mg/ml) 14.1
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -0.47
Silicos-IT Solubility (mg/ml) 29.3
Silicos-IT Solubility (mol/l) 0.34
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.078
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.603
Carcinogenicity (Binary) 1
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