Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl
| Common Name: |
Pyrrolidino[1,2-e]-4H-1,3,5-dithiazine, 2,4-dimethyl |
| IUPAC Name: |
2,4-dimethyl-6,7,8,8a-tetrahydro-4H-pyrrolo[2,1-d][1,3,5]dithiazine |
| Molecular Formula: |
C8H15NS2 |
| SMILES: |
CC1N2CCCC2SC(S1)C |
| Inchi: |
1S/C8H15NS2/c1-6-9-5-3-4-8(9)11-7(2)10-6/h6-8H,3-5H2,1-2H3 |
| Inchi Key: |
OJEOXDLLIADRBL-UHFFFAOYSA-N |
| Cas No: |
116505-60-3 |
| Cyclic |
| N-Compounds |
| Pyrrole |
| S-compounds |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
189.34 |
| Mass (g/mol) |
189.065 |
| Molar Refractivity |
58.34 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
53.84 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
130 |
| Boiling Point (°C@760.00mm Hg) |
235.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.58 |
| iLOGP |
2.46 |
| XLOGP3 |
3.05 |
| WLOGP |
2.20 |
| MLOGP |
1.83 |
| ESOL Log S |
-2.94 |
| ESOL Solubility (mg/ml) |
0.22 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.85 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.18 |
| Silicos-IT Solubility (mg/ml) |
12.4 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.29 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.681 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.49 |
| 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 |
1 |
