2,5-Dimethyl-1,4-dithiane-2,5-diol
| Common Name: |
2,5-Dimethyl-1,4-dithiane-2,5-diol |
| IUPAC Name: |
2,5-dimethyl-1,4-dithiane-2,5-diol |
| Molecular Formula: |
C6H12O2S2 |
| SMILES: |
CC1(CSC(CS1)(C)O)O |
| Inchi: |
1S/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3 |
| Inchi Key: |
NHKIYYMFGJBOTK-UHFFFAOYSA-N |
| Cas No: |
55704-78-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
180.29 |
| Mass (g/mol) |
180.028 |
| Molar Refractivity |
46.42 |
| Net Charge |
|
| HBD |
2 |
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
91.06 |
| Hetero Atoms |
4 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
81.00 to 83.00 |
| Boiling Point (°C@760.00mm Hg) |
326.00 to 327.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000016 |
| Vapor Density (Air =1) |
6.2 |
| Fraction Csp3 |
1.00 |
| LogP |
0.883 |
| iLOGP |
0.90 |
| XLOGP3 |
0.63 |
| WLOGP |
0.88 |
| MLOGP |
0.21 |
| ESOL Log S |
-1.35 |
| ESOL Solubility (mg/ml) |
7.97 |
| ESOL Solubility (mol/l) |
0.044 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.12 |
| Ali Solubility (mg/ml) |
1.38 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-0.81 |
| Silicos-IT Solubility (mg/ml) |
27.9 |
| Silicos-IT Solubility (mol/l) |
0.16 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.227 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.751 |
| 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 |
