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3-Methyl-2-buten-1-OL

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Methyl-2-buten-1-OL
IUPAC Name: 3-methylbut-2-en-1-ol
Molecular Formula: C5H10O
SMILES: CC(=CCO)C
Inchi: 1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
Inchi Key: ASUAYTHWZCLXAN-UHFFFAOYSA-N
Cas No: 556-82-1

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: 11173
Zinc: ZINC897129
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.13
Mass (g/mol) 86.073
Molar Refractivity 26.84
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) -59.3
Boiling Point (°C@760.00mm Hg) 138.00 to 174.00
Vapor Pressure (mmHg@25.00 °C) 2.384
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 0.945
iLOGP 1.60
XLOGP3 1.04
WLOGP 0.94
MLOGP 1.01
ESOL Log S -0.96
ESOL Solubility (mg/ml) 9.37
ESOL Solubility (mol/l) 0.109
ESOL Class: esol_class Very soluble
Ali Log S -1.06
Ali Solubility (mg/ml) 7.58
Ali Solubility (mol/l) 0.09
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) -6.09
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.162
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.951
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