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

3-Buten-2-ol, 4-phenyl-

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3-Buten-2-ol, 4-phenyl-
IUPAC Name: 4-phenylbut-3-en-2-ol
Molecular Formula: C10H12O
SMILES: CC(C=CC1=CC=CC=C1)O
Inchi: 1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-9,11H,1H3
Inchi Key: ZIJWGEHOVHJHKB-UHFFFAOYSA-N
Cas No: 17488-65-2

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 15172
Zinc: ZINC2039515
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.20
Mass (g/mol) 148.089
Molar Refractivity 47.31
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 140.00 @ 12.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.004
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 2.081
iLOGP 2.14
XLOGP3 2.50
WLOGP 1.97
MLOGP 2.40
ESOL Log S -2.61
ESOL Solubility (mg/ml) 0.368
ESOL Solubility (mol/l) 0.002
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 -2.33
Silicos-IT Solubility (mg/ml) 0.7
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) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.495
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.103
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