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Phenyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Phenyl salicylate
IUPAC Name: phenyl 2-hydroxybenzoate
Molecular Formula: C13H10O3
SMILES: C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O
Inchi: 1S/C13H10O3/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9,14H
Inchi Key: ZQBAKBUEJOMQEX-UHFFFAOYSA-N
Cas No: 118-55-8

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: 8361
Zinc: ZINC38545
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 214.22
Mass (g/mol) 214.063
Molar Refractivity 59.87
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 2
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 12
Melting Point (°C) 43.00 to 46.00
Boiling Point (°C@760.00mm Hg) 304.00 to 306.00
Vapor Pressure (mmHg@25.00 °C) 0.000421
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 2.611
iLOGP 1.98
XLOGP3 3.83
WLOGP 2.61
MLOGP 2.81
ESOL Log S -3.94
ESOL Solubility (mg/ml) 0.025
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.50
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.04
Silicos-IT Solubility (mg/ml) 0.02
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) -4.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.112
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.878
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0