p-Menth-1-en-8-yl benzoate

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: p-Menth-1-en-8-yl benzoate
IUPAC Name: 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl benzoate
Molecular Formula: C16H27NO2S
SMILES: CC1=CCC(CC1)C(C)(C)OC(=O)C2=CC=CC=C2
Inchi: 1S/C17H22O2/c1-13-9-11-15(12-10-13)17(2,3)19-16(18)14-7-5-4-6-8-14/h4-9,15H,10-12H2,1-3H3
Inchi Key: SNCWRHHQNIWULG-UHFFFAOYSA-N
Cas No: 71648-34-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 1
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 44154170
Zinc: ZINC38632985
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 297.46
Mass (g/mol) 258.162
Molar Refractivity 86.21
Net Charge
HBD
HBA 3
Rt Bonds 12
Rings 2
TPSA 67.43
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 320.00 
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 4.368
iLOGP 3.40
XLOGP3 5.50
WLOGP 4.68
MLOGP 2.67
ESOL Log S -4.54
ESOL Solubility (mg/ml) 0.009
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.67
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.80
Silicos-IT Solubility (mg/ml) 0
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) -4.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.918
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.423
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
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 1
OCT2 inhibitor 0