Oxiranecarboxylic acid, 3-methyl-3-(2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl)-, methyl ester
| Common Name: |
Oxiranecarboxylic acid, 3-methyl-3-(2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethenyl)-, methyl ester |
| IUPAC Name: |
methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate |
| Molecular Formula: |
C16H24O3 |
| SMILES: |
CC1=CCCC(C1C=CC2(C(O2)C(=O)OC)C)(C)C |
| Inchi: |
1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+ |
| Inchi Key: |
WOCOGWMEEYJGLH-CSKARUKUSA-N |
| Cas No: |
67905-40-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
264.36 |
| Mass (g/mol) |
264.173 |
| Molar Refractivity |
76.00 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
38.83 |
| Hetero Atoms |
3 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
120.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000309 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.69 |
| LogP |
3.256 |
| iLOGP |
3.30 |
| XLOGP3 |
3.10 |
| WLOGP |
3.26 |
| MLOGP |
2.72 |
| ESOL Log S |
-3.17 |
| ESOL Solubility (mg/ml) |
0.18 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.58 |
| Ali Solubility (mg/ml) |
0.07 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.82 |
| Silicos-IT Solubility (mg/ml) |
0.4 |
| 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) |
-5.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.063 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.916 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
