n-Ethyl-2,2-diisopropylbutanamide
| Common Name: |
n-Ethyl-2,2-diisopropylbutanamide |
| IUPAC Name: |
N,2-diethyl-3-methyl-2-propan-2-ylbutanamide |
| Molecular Formula: |
C12H18O2 |
| SMILES: |
CCC(C(C)C)(C(C)C)C(=O)NCC |
| Inchi: |
1S/C12H25NO/c1-7-12(9(3)4,10(5)6)11(14)13-8-2/h9-10H,7-8H2,1-6H3,(H,13,14) |
| Inchi Key: |
PCOMMNVANAQDMV-UHFFFAOYSA-N |
| Cas No: |
51115-70-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
194.27 |
| Mass (g/mol) |
199.194 |
| Molar Refractivity |
58.02 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
36.00 to 40.00 |
| Boiling Point (°C@760.00mm Hg) |
258.00 to 259.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.013 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.58 |
| LogP |
2.831 |
| iLOGP |
2.90 |
| XLOGP3 |
2.87 |
| WLOGP |
2.85 |
| MLOGP |
2.56 |
| ESOL Log S |
-2.65 |
| ESOL Solubility (mg/ml) |
0.43 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.08 |
| Ali Solubility (mg/ml) |
0.16 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.39 |
| 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) |
-5.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.389 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.043 |
| 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 |
