4,5-Dimethyl-2-isobutyl-3-thiazoline
| Common Name: |
4,5-Dimethyl-2-isobutyl-3-thiazoline |
| IUPAC Name: |
4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole |
| Molecular Formula: |
C6H9NaO3 |
| SMILES: |
CC1C(=NC(S1)CC(C)C)C |
| Inchi: |
1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 |
| Inchi Key: |
FDOISHJOXPONIV-UHFFFAOYSA-N |
| Cas No: |
65894-83-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.12 |
| Mass (g/mol) |
171.108 |
| Molar Refractivity |
30.99 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
57.20 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
206.00 to 208.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.085 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
2.955 |
| iLOGP |
-5.29 |
| XLOGP3 |
0.94 |
| WLOGP |
-0.65 |
| MLOGP |
0.28 |
| ESOL Log S |
-1.18 |
| ESOL Solubility (mg/ml) |
10.1 |
| ESOL Solubility (mol/l) |
0.067 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.73 |
| Ali Solubility (mg/ml) |
2.85 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.39 |
| Silicos-IT Solubility (mg/ml) |
61.5 |
| Silicos-IT Solubility (mol/l) |
0.41 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.56 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.651 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.589 |
| 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 |
