P-Menth-1-en-9-yl acetate
| Common Name: |
P-Menth-1-en-9-yl acetate |
| IUPAC Name: |
2-(4-methylcyclohex-3-en-1-yl)propyl acetate |
| Molecular Formula: |
C5H10OS |
| SMILES: |
CC1=CCC(CC1)C(C)COC(=O)C |
| Inchi: |
1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3 |
| Inchi Key: |
QUHIXSUMNSRNNP-UHFFFAOYSA-N |
| Cas No: |
28839-13-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
118.20 |
| Mass (g/mol) |
196.146 |
| Molar Refractivity |
34.28 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
55.87 |
| Hetero Atoms |
2 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
228.00 to 232.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.027 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
2.932 |
| iLOGP |
1.51 |
| XLOGP3 |
0.60 |
| WLOGP |
1.28 |
| MLOGP |
1.01 |
| ESOL Log S |
-0.82 |
| ESOL Solubility (mg/ml) |
17.9 |
| ESOL Solubility (mol/l) |
0.152 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.35 |
| Ali Solubility (mg/ml) |
5.32 |
| Ali Solubility (mol/l) |
0.05 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.11 |
| Silicos-IT Solubility (mg/ml) |
9.07 |
| Silicos-IT Solubility (mol/l) |
0.08 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.60 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.52 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.855 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| 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 |
