Cyclopropanecarboxylic acid (2-isopropyl-5-methyl-cyclohexyl)-amide, (1S,2S,5R)-
| Common Name: |
Cyclopropanecarboxylic acid (2-isopropyl-5-methyl-cyclohexyl)-amide, (1S,2S,5R)- |
| IUPAC Name: |
N-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]cyclopropanecarboxamide |
| Molecular Formula: |
C14H25NO |
| SMILES: |
CC1CCC(C(C1)NC(=O)C2CC2)C(C)C |
| Inchi: |
1S/C14H25NO/c1-9(2)12-7-4-10(3)8-13(12)15-14(16)11-5-6-11/h9-13H,4-8H2,1-3H3,(H,15,16)/t10-,12+,13+/m1/s1 |
| Inchi Key: |
MQNYSPJVIUCDEG-WXHSDQCUSA-N |
| Cas No: |
958660-02-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
223.35 |
| Mass (g/mol) |
223.194 |
| Molar Refractivity |
68.19 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
2 |
| TPSA |
29.10 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
166.00 |
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
2.973 |
| iLOGP |
2.98 |
| XLOGP3 |
3.47 |
| WLOGP |
2.91 |
| MLOGP |
2.89 |
| ESOL Log S |
-3.15 |
| ESOL Solubility (mg/ml) |
0.159 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.76 |
| Ali Solubility (mg/ml) |
0.04 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.67 |
| Silicos-IT Solubility (mg/ml) |
0.47 |
| 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) |
-5.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.576 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.84 |
| 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 |
