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4-Phenyl-1-butanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Phenyl-1-butanol
IUPAC Name: 4-phenylbutan-1-ol
Molecular Formula: C10H14O
SMILES: C1=CC=C(C=C1)CCCCO
Inchi: 1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
Inchi Key: LDZLXQFDGRCELX-UHFFFAOYSA-N
Cas No: 3360-41-6

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: 76889
Zinc: ZINC1696779
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 4
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 258.00 to 259.00
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1) 5.18
Fraction Csp3 0.40
LogP 2.002
iLOGP 2.17
XLOGP3 2.35
WLOGP 2.00
MLOGP 2.49
ESOL Log S -2.39
ESOL Solubility (mg/ml) 0.61
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.41
Ali Solubility (mg/ml) 0.58
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.42
Silicos-IT Solubility (mg/ml) 0.06
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) -5.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.792
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.912
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