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o-Tolyl salicylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: o-Tolyl salicylate
IUPAC Name: (2-methylphenyl) 2-hydroxybenzoate
Molecular Formula: C14H12O3
SMILES: CC1=CC=CC=C1OC(=O)C2=CC=CC=C2O
Inchi: 1S/C14H12O3/c1-10-6-2-5-9-13(10)17-14(16)11-7-3-4-8-12(11)15/h2-9,15H,1H3
Inchi Key: KITKATPLNVHGFC-UHFFFAOYSA-N
Cas No: 617-01-6

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 61159
Zinc: ZINC1692348
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 228.24
Mass (g/mol) 228.079
Molar Refractivity 64.83
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 2
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 17
Aromatic Heavy Atoms 12
Melting Point (°C) 25
Boiling Point (°C@760.00mm Hg) 378.00 to 379.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.07
LogP 2.92
iLOGP 2.26
XLOGP3 3.82
WLOGP 2.92
MLOGP 3.07
ESOL Log S -3.99
ESOL Solubility (mg/ml) 0.024
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.49
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.42
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) -4.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.122
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.782
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 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0