p-Menth-1-en-8-yl benzoate
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 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
1 |
Egan Violations |
0 |
Muegge Violations |
1 |
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 |
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 |