2-Isopropyl-N,2,3-trimethylbutanamide
| Common Name: |
2-Isopropyl-N,2,3-trimethylbutanamide |
| IUPAC Name: |
N,2,3-trimethyl-2-propan-2-ylbutanamide |
| Molecular Formula: |
C10H21NO |
| SMILES: |
CC(C)C(C)(C(C)C)C(=O)NC |
| Inchi: |
1S/C10H21NO/c1-7(2)10(5,8(3)4)9(12)11-6/h7-8H,1-6H3,(H,11,12) |
| Inchi Key: |
RWAXQWRDVUOOGG-UHFFFAOYSA-N |
| Cas No: |
51115-67-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
171.28 |
| Mass (g/mol) |
171.162 |
| Molar Refractivity |
52.93 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
29.10 |
| Hetero Atoms |
2 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
60.00 to 64.00 |
| Boiling Point (°C@760.00mm Hg) |
233.00 to 234.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.057 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.90 |
| LogP |
2.051 |
| iLOGP |
2.40 |
| XLOGP3 |
2.53 |
| WLOGP |
2.05 |
| MLOGP |
2.17 |
| ESOL Log S |
-2.23 |
| ESOL Solubility (mg/ml) |
1 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.79 |
| Ali Solubility (mg/ml) |
0.28 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.34 |
| Silicos-IT Solubility (mg/ml) |
0.78 |
| 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) |
-5.55 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.59 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.296 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| 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 |
