1,2-Dimethyl-3-(1-methylethenyl)cyclopentyl acetate
| Common Name: |
1,2-Dimethyl-3-(1-methylethenyl)cyclopentyl acetate |
| IUPAC Name: |
[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate |
| Molecular Formula: |
C10H14O2 |
| SMILES: |
CC1C(CCC1(C)OC(=O)C)C(=C)C |
| Inchi: |
1S/C12H20O2/c1-8(2)11-6-7-12(5,9(11)3)14-10(4)13/h9,11H,1,6-7H2,2-5H3/t9-,11+,12+/m1/s1 |
| Inchi Key: |
NKWCOKZUKIEZAR-USWWRNFRSA-N |
| Cas No: |
94346-09-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
166.22 |
| Mass (g/mol) |
196.146 |
| Molar Refractivity |
48.60 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
219.00 to 223.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.81 |
| Vapor Density (Air =1) |
6.8 |
| Fraction Csp3 |
0.40 |
| LogP |
2.93 |
| iLOGP |
2.52 |
| XLOGP3 |
2.09 |
| WLOGP |
2.02 |
| MLOGP |
1.83 |
| ESOL Log S |
-2.29 |
| ESOL Solubility (mg/ml) |
0.846 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.11 |
| Ali Solubility (mg/ml) |
1.3 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.45 |
| Silicos-IT Solubility (mg/ml) |
0.06 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.719 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
3 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
0 |
| 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 |
