1-Methoxy-4-(1-methoxy-1-methylethyl)-1-methylcyclohexane
| Common Name: |
1-Methoxy-4-(1-methoxy-1-methylethyl)-1-methylcyclohexane |
| IUPAC Name: |
1-methoxy-4-(2-methoxypropan-2-yl)-1-methylcyclohexane |
| Molecular Formula: |
C7H14OS |
| SMILES: |
CC1(CCC(CC1)C(C)(C)OC)OC |
| Inchi: |
1S/C12H24O2/c1-11(2,13-4)10-6-8-12(3,14-5)9-7-10/h10H,6-9H2,1-5H3 |
| Inchi Key: |
GGRDCTPZRBUOJU-UHFFFAOYSA-N |
| Cas No: |
26946-66-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
146.25 |
| Mass (g/mol) |
200.178 |
| Molar Refractivity |
43.55 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
1 |
| TPSA |
42.37 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
219.00 to 220.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.177 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
3.007 |
| iLOGP |
1.97 |
| XLOGP3 |
1.63 |
| WLOGP |
2.11 |
| MLOGP |
1.74 |
| ESOL Log S |
-1.44 |
| ESOL Solubility (mg/ml) |
5.27 |
| ESOL Solubility (mol/l) |
0.036 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.13 |
| Ali Solubility (mg/ml) |
1.08 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.96 |
| Silicos-IT Solubility (mg/ml) |
1.62 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.03 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.648 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.332 |
| 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 |
