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Benzyl alcohol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 5.5ppm
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: Benzyl alcohol
IUPAC Name: phenylmethanol
Molecular Formula: C7H8O
SMILES: C1=CC=C(C=C1)CO
Inchi: 1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Inchi Key: WVDDGKGOMKODPV-UHFFFAOYSA-N
Cas No: 100-51-6

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: 244
Zinc: ZINC895302
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 108.058
Molar Refractivity 32.57
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -16.00 to -14.00
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 0.094
Vapor Density (Air =1) 3.7
Fraction Csp3 0.14
LogP 1.179
iLOGP 1.66
XLOGP3 1.10
WLOGP 1.03
MLOGP 1.54
ESOL Log S -1.69
ESOL Solubility (mg/ml) 2.2
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -1.12
Ali Solubility (mg/ml) 8.25
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.16
Silicos-IT Solubility (mg/ml) 0.75
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.18
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.43
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.998
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