Spiro(1,3-dithiolo(4,5-b)furan-2,3'(2'H)-furan), hexahydro-2',3a-dimethyl-
| Common Name: |
Spiro(1,3-dithiolo(4,5-b)furan-2,3'(2'H)-furan), hexahydro-2',3a-dimethyl- |
| IUPAC Name: |
2',3a-dimethylspiro[6,6a-dihydro-5H-[1,3]dithiolo[4,5-b]furan-2,3'-oxolane] |
| Molecular Formula: |
C10H16O2S2 |
| SMILES: |
CC1C2(CCO1)SC3CCOC3(S2)C |
| Inchi: |
1S/C10H16O2S2/c1-7-10(4-6-11-7)13-8-3-5-12-9(8,2)14-10/h7-8H,3-6H2,1-2H3 |
| Inchi Key: |
LGPJANFPSFABDB-UHFFFAOYSA-N |
| Cas No: |
38325-25-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
232.36 |
| Mass (g/mol) |
232.059 |
| Molar Refractivity |
61.27 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
3 |
| TPSA |
69.06 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
135.00 to 140.00 @ 3.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.00005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.477 |
| iLOGP |
2.52 |
| XLOGP3 |
2.09 |
| WLOGP |
2.48 |
| MLOGP |
1.52 |
| ESOL Log S |
-2.60 |
| ESOL Solubility (mg/ml) |
0.587 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.17 |
| Ali Solubility (mg/ml) |
0.16 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.09 |
| Silicos-IT Solubility (mg/ml) |
1.88 |
| 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) |
-6.23 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.79 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.975 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
