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3-Hexenyl salicylate

Odors

Receptor Interaction

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

General Information

Common Name: 3-Hexenyl salicylate
IUPAC Name: [(E)-hex-3-enyl] 2-hydroxybenzoate
Molecular Formula: C13H16O3
SMILES: CCC=CCCOC(=O)C1=CC=CC=C1O
Inchi: 1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+
Inchi Key: IEPWIPZLLIOZLU-ONEGZZNKSA-N
Cas No: 68141-22-0

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: 6021887
Zinc: ZINC4474602
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.26
Mass (g/mol) 220.11
Molar Refractivity 63.31
Net Charge
HBD 1
HBA 3
Rt Bonds 6
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 314.00 to 315.00
Vapor Pressure (mmHg@25.00 °C) 0.000246
Vapor Density (Air =1)
Fraction Csp3 0.31
LogP 2.905
iLOGP 3.13
XLOGP3 4.35
WLOGP 2.91
MLOGP 2.70
ESOL Log S -3.83
ESOL Solubility (mg/ml) 0.033
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.04
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.21
Silicos-IT Solubility (mg/ml) 0.14
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) -4.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.172
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.358
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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