3-[(Hexa-1,4-dien-3-yl)disulfanyl]hexa-1,4-diene
| Common Name: |
3-[(Hexa-1,4-dien-3-yl)disulfanyl]hexa-1,4-diene |
| IUPAC Name: |
3-(hexa-1,4-dien-3-yldisulfanyl)hexa-1,4-diene |
| Molecular Formula: |
C12H18S2 |
| SMILES: |
CC=CC(C=C)SSC(C=C)C=CC |
| Inchi: |
1S/C12H18S2/c1-5-9-11(7-3)13-14-12(8-4)10-6-2/h5-12H,3-4H2,1-2H3 |
| Inchi Key: |
TVGODXIWIVIPIJ-UHFFFAOYSA-N |
| Cas No: |
33368-82-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
226.40 |
| Mass (g/mol) |
226.085 |
| Molar Refractivity |
73.08 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
7 |
| Rings |
|
| TPSA |
50.60 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
205.00 |
| Vapor Pressure (mmHg@25.00 °C) |
1.729 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
4.629 |
| iLOGP |
3.55 |
| XLOGP3 |
4.35 |
| WLOGP |
4.63 |
| MLOGP |
4.04 |
| ESOL Log S |
-3.52 |
| ESOL Solubility (mg/ml) |
0.068 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.13 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.05 |
| Silicos-IT Solubility (mg/ml) |
2.01 |
| 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) |
-4.59 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.647 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.066 |
| Carcinogenicity (Binary) |
1 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
