2-(2-Butyl)-4,5-dimethyl-3-thiazoline
| Common Name: |
2-(2-Butyl)-4,5-dimethyl-3-thiazoline |
| IUPAC Name: |
2-butan-2-yl-4,5-dimethyl-2,5-dihydro-1,3-thiazole |
| Molecular Formula: |
C11H24O4 |
| SMILES: |
CCC(C)C1N=C(C(S1)C)C |
| Inchi: |
1S/C9H17NS/c1-5-6(2)9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3 |
| Inchi Key: |
FLBOQJFNAYJWIA-UHFFFAOYSA-N |
| Cas No: |
65894-82-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
220.31 |
| Mass (g/mol) |
171.108 |
| Molar Refractivity |
59.33 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
9 |
| Rings |
1 |
| TPSA |
36.92 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
228.00 to 230.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.086 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.955 |
| iLOGP |
3.33 |
| XLOGP3 |
1.86 |
| WLOGP |
2.17 |
| MLOGP |
1.29 |
| ESOL Log S |
-1.78 |
| ESOL Solubility (mg/ml) |
3.63 |
| ESOL Solubility (mol/l) |
0.017 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.26 |
| Ali Solubility (mg/ml) |
1.22 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.15 |
| Silicos-IT Solubility (mg/ml) |
1.57 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.32 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.716 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.978 |
| 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 |
