Cyclohexene, 4-(1-methoxy-1-methylethyl)-1-methyl-
| Common Name: |
Cyclohexene, 4-(1-methoxy-1-methylethyl)-1-methyl- |
| IUPAC Name: |
4-(2-methoxypropan-2-yl)-1-methylcyclohexene |
| Molecular Formula: |
C11H20O |
| SMILES: |
CC1=CCC(CC1)C(C)(C)OC |
| Inchi: |
1S/C11H20O/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-4H3 |
| Inchi Key: |
YWJHQHJWHJRTAB-UHFFFAOYSA-N |
| Cas No: |
14576-08-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
168.28 |
| Mass (g/mol) |
168.151 |
| Molar Refractivity |
53.53 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
9.23 |
| Hetero Atoms |
1 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
216 |
| Vapor Pressure (mmHg@25.00 °C) |
0.458 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.82 |
| LogP |
3.158 |
| iLOGP |
2.85 |
| XLOGP3 |
2.38 |
| WLOGP |
3.16 |
| MLOGP |
2.59 |
| ESOL Log S |
-2.25 |
| ESOL Solubility (mg/ml) |
0.945 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.21 |
| Ali Solubility (mg/ml) |
1.03 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.40 |
| Silicos-IT Solubility (mg/ml) |
0.67 |
| 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) |
-5.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.423 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.309 |
| 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 |
