3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 2-acetate
| Common Name: |
3-Buten-2-ol, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, 2-acetate |
| IUPAC Name: |
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-yl acetate |
| Molecular Formula: |
C15H24O2 |
| SMILES: |
CC1=C(C(CCC1)(C)C)C=CC(C)OC(=O)C |
| Inchi: |
1S/C15H24O2/c1-11-7-6-10-15(4,5)14(11)9-8-12(2)17-13(3)16/h8-9,12H,6-7,10H2,1-5H3 |
| Inchi Key: |
WODKSVNXBYBTQC-UHFFFAOYSA-N |
| Cas No: |
22030-19-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
236.35 |
| Mass (g/mol) |
236.178 |
| Molar Refractivity |
72.18 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
90.00 @ 4.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.67 |
| LogP |
4.021 |
| iLOGP |
3.12 |
| XLOGP3 |
3.48 |
| WLOGP |
4.02 |
| MLOGP |
3.35 |
| ESOL Log S |
-3.23 |
| ESOL Solubility (mg/ml) |
0.138 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.71 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.28 |
| Silicos-IT Solubility (mg/ml) |
0.13 |
| 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) |
-5.27 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.053 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.382 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
