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1-Phenyl-2-butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 1-Phenyl-2-butanol
IUPAC Name: 1-phenylbutan-2-ol
Molecular Formula: C10H14O
SMILES: CCC(CC1=CC=CC=C1)O
Inchi: 1S/C10H14O/c1-2-10(11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
Inchi Key: LYUPJHVGLFETDG-UHFFFAOYSA-N
Cas No: 701-70-2

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 92833
Zinc: ZINC1712642
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 46.99
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220
Vapor Pressure (mmHg@25.00 °C) 0.046
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2
iLOGP 2.15
XLOGP3 2.50
WLOGP 2.00
MLOGP 2.49
ESOL Log S -2.55
ESOL Solubility (mg/ml) 0.421
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.57
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.05
Silicos-IT Solubility (mg/ml) 0.13
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.893
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.763
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