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Benzyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Benzyl salicylate
IUPAC Name: benzyl 2-hydroxybenzoate
Molecular Formula: C14H12O3
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O
Inchi: 1S/C14H12O3/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9,15H,10H2
Inchi Key: ZCTQGTTXIYCGGC-UHFFFAOYSA-N
Cas No: 118-58-1

Functional Group

Esters
Phenol

Drug Likeness

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

Cross References

PubChem: 8363
Zinc: ZINC388079
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.24
Mass (g/mol) 228.079
Molar Refractivity 64.23
Net Charge
HBD 1
HBA 3
Rt Bonds 4
Rings 2
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C) 22.00 to 25.00
Boiling Point (°C@760.00mm Hg) 208.00 @ 26.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.00017
Vapor Density (Air =1)
Fraction Csp3 0.07
LogP 2.749
iLOGP 2.58
XLOGP3 3.18
WLOGP 2.60
MLOGP 2.80
ESOL Log S -3.52
ESOL Solubility (mg/ml) 0.069
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.83
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.44
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately 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 0.95
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.84
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
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