N,N-Dimethyl menthyl succinamide
| Common Name: |
N,N-Dimethyl menthyl succinamide |
| IUPAC Name: |
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-(dimethylamino)-4-oxobutanoate |
| Molecular Formula: |
C16H29NO3 |
| SMILES: |
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)CCC(=O)N(C)C)C(C)C |
| Inchi: |
1S/C16H29NO3/c1-11(2)13-7-6-12(3)10-14(13)20-16(19)9-8-15(18)17(4)5/h11-14H,6-10H2,1-5H3/t12-,13+,14-/m1/s1 |
| Inchi Key: |
MKWSZTVOJKTLPX-HZSPNIEDSA-N |
| Cas No: |
544714-08-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
283.41 |
| Mass (g/mol) |
283.215 |
| Molar Refractivity |
81.29 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
7 |
| Rings |
1 |
| TPSA |
46.61 |
| Hetero Atoms |
4 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
380 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.88 |
| LogP |
2.859 |
| iLOGP |
3.46 |
| XLOGP3 |
3.37 |
| WLOGP |
2.86 |
| MLOGP |
2.37 |
| ESOL Log S |
-3.26 |
| ESOL Solubility (mg/ml) |
0.156 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.03 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.62 |
| Silicos-IT Solubility (mg/ml) |
0.68 |
| 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) |
-5.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.147 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.9 |
| 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 |
1 |
| 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 |
