(4Z)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene
| Common Name: |
(4Z)-4,11,11-Trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| IUPAC Name: |
(4Z)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene |
| Molecular Formula: |
C7H10O2 |
| SMILES: |
CC1=CCCC(=C)C2CC(C2CC1)(C)C |
| Inchi: |
1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6- |
| Inchi Key: |
NPNUFJAVOOONJE-WDZFZDKYSA-N |
| Cas No: |
13877-93-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
126.15 |
| Mass (g/mol) |
204.188 |
| Molar Refractivity |
36.10 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
0 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
254.00 to 257.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.013 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.29 |
| LogP |
4.725 |
| iLOGP |
2.24 |
| XLOGP3 |
1.58 |
| WLOGP |
1.29 |
| MLOGP |
1.42 |
| ESOL Log S |
-1.42 |
| ESOL Solubility (mg/ml) |
4.8 |
| ESOL Solubility (mol/l) |
0.038 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.74 |
| Ali Solubility (mg/ml) |
2.28 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.48 |
| Silicos-IT Solubility (mg/ml) |
41.6 |
| Silicos-IT Solubility (mol/l) |
0.33 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.832 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.366 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
