1,3-Dioxolane, 4-methyl-2-[2-(methylthio)ethyl]-
| Common Name: |
1,3-Dioxolane, 4-methyl-2-[2-(methylthio)ethyl]- |
| IUPAC Name: |
4-methyl-2-(2-methylsulfanylethyl)-1,3-dioxolane |
| Molecular Formula: |
C7H14O2S |
| SMILES: |
CC1COC(O1)CCSC |
| Inchi: |
1S/C7H14O2S/c1-6-5-8-7(9-6)3-4-10-2/h6-7H,3-5H2,1-2H3 |
| Inchi Key: |
NDGQCQHSMPWESO-UHFFFAOYSA-N |
| Cas No: |
59007-89-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
162.25 |
| Mass (g/mol) |
162.071 |
| Molar Refractivity |
43.41 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
43.76 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
218.00 to 219.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.181 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.501 |
| iLOGP |
2.35 |
| XLOGP3 |
1.31 |
| WLOGP |
1.50 |
| MLOGP |
0.97 |
| ESOL Log S |
-1.47 |
| ESOL Solubility (mg/ml) |
5.46 |
| ESOL Solubility (mol/l) |
0.034 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.83 |
| Ali Solubility (mg/ml) |
2.4 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.41 |
| Silicos-IT Solubility (mg/ml) |
6.25 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.36 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.594 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
2.504 |
| 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 |
