Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)-
| Common Name: |
Ethanone, 1-(4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-yl)- |
| IUPAC Name: |
1-(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl)ethanone |
| Molecular Formula: |
C12H18O |
| SMILES: |
CC1=CC2C(C2(C)C)CC1C(=O)C |
| Inchi: |
1S/C12H18O/c1-7-5-10-11(12(10,3)4)6-9(7)8(2)13/h5,9-11H,6H2,1-4H3 |
| Inchi Key: |
DXLORVVCLBWYCC-UHFFFAOYSA-N |
| Cas No: |
624145 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
178.27 |
| Mass (g/mol) |
178.136 |
| Molar Refractivity |
55.04 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
236.22 |
| Vapor Pressure (mmHg@25.00 °C) |
0.048 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
2.814 |
| iLOGP |
2.56 |
| XLOGP3 |
2.06 |
| WLOGP |
2.81 |
| MLOGP |
2.77 |
| ESOL Log S |
-2.18 |
| ESOL Solubility (mg/ml) |
1.19 |
| ESOL Solubility (mol/l) |
0.007 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.05 |
| Ali Solubility (mg/ml) |
1.6 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.36 |
| Silicos-IT Solubility (mg/ml) |
0.77 |
| 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) |
-5.92 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.765 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.571 |
| 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 |
