(2E)-5-(2,2-Dimethylcyclopropyl)-3-methyl-pentenal
| Common Name: |
(2E)-5-(2,2-Dimethylcyclopropyl)-3-methyl-pentenal |
| IUPAC Name: |
(E)-5-(2,2-dimethylcyclopropyl)-3-methylpent-2-enal |
| Molecular Formula: |
C11H18O2 |
| SMILES: |
CC(=CC=O)CCC1CC1(C)C |
| Inchi: |
1S/C11H18O/c1-9(6-7-12)4-5-10-8-11(10,2)3/h6-7,10H,4-5,8H2,1-3H3/b9-6+ |
| Inchi Key: |
XDJUSHOTGROPMD-RMKNXTFCSA-N |
| Cas No: |
877-60-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
182.26 |
| Mass (g/mol) |
166.136 |
| Molar Refractivity |
53.69 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
1 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
234.00 to 237.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.06 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
2.958 |
| iLOGP |
2.68 |
| XLOGP3 |
2.73 |
| WLOGP |
2.83 |
| MLOGP |
2.37 |
| ESOL Log S |
-2.43 |
| ESOL Solubility (mg/ml) |
0.684 |
| ESOL Solubility (mol/l) |
0.004 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.94 |
| Ali Solubility (mg/ml) |
0.21 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.36 |
| Silicos-IT Solubility (mg/ml) |
0.8 |
| 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) |
-5.47 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.652 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.937 |
| 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 |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
