Methyl 2-[[[4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl]methylene]amino]benzoate
| Common Name: |
Methyl 2-[[[4-(4-hydroxy-4-methylpentyl)-3-cyclohexenyl]methylene]amino]benzoate |
| IUPAC Name: |
methyl 2-[[4-(4-hydroxy-4-methylpentyl)cyclohex-3-en-1-yl]methylideneamino]benzoate |
| Molecular Formula: |
C21H29NO3 |
| SMILES: |
CC(C)(CCCC1=CCC(CC1)C=NC2=CC=CC=C2C(=O)OC)O |
| Inchi: |
1S/C21H29NO3/c1-21(2,24)14-6-7-16-10-12-17(13-11-16)15-22-19-9-5-4-8-18(19)20(23)25-3/h4-5,8-10,15,17,24H,6-7,11-14H2,1-3H3 |
| Inchi Key: |
HNLBOCGUTPSUHX-UHFFFAOYSA-N |
| Cas No: |
67634-12-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
343.46 |
| Mass (g/mol) |
343.215 |
| Molar Refractivity |
103.23 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
8 |
| Rings |
2 |
| TPSA |
58.89 |
| Hetero Atoms |
4 |
| Heavy Atoms |
25 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
497.00 to 498.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.52 |
| LogP |
4.821 |
| iLOGP |
3.68 |
| XLOGP3 |
3.35 |
| WLOGP |
4.84 |
| MLOGP |
3.31 |
| ESOL Log S |
-3.73 |
| ESOL Solubility (mg/ml) |
0.064 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.26 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.18 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.02 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.051 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.993 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
