1,2-Dichloro-1,1-difluoroethane
| Common Name: | 1,2-Dichloro-1,1-difluoroethane |
| IUPAC Name: | 1,2-dichloro-1,1-difluoroethane |
| Molecular Formula: | C2H2Cl2F2 |
| SMILES: | C(C(F)(F)Cl)Cl |
| Inchi: | 1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2 |
| Inchi Key: | SKDFWEPBABSFMG-UHFFFAOYSA-N |
| Cas No: | 1649-08-7 |
| Name | Value |
|---|
| Lipinski Violations | 0 |
|---|
| Ghose Violations | 3 |
|---|
| Veber Violations | 0 |
|---|
| Egan Violations | 0 |
|---|
| Muegge Violations | 3 |
|---|
| Name | Value |
|---|
| Molecular Weight (g/mol) | 134.94 |
|---|
| Mass (g/mol) | 133.95 |
|---|
| Molar Refractivity | 21.46 |
|---|
| Net Charge | |
|---|
| HBD | |
|---|
| HBA | 2 |
|---|
| Rt Bonds | 1 |
|---|
| Rings | |
|---|
| TPSA | 0.00 |
|---|
| Hetero Atoms | 4 |
|---|
| Heavy Atoms | 6 |
|---|
| Aromatic Heavy Atoms | 0 |
|---|
| Melting Point (°C) | -101.2 |
|---|
| Boiling Point (°C@760.00mm Hg) | 46.8 |
|---|
| Vapor Pressure (mmHg@25.00 °C) | 340 |
|---|
| Vapor Density (Air =1) | |
|---|
| Fraction Csp3 | 1.00 |
|---|
| LogP | 2.057 |
|---|
| iLOGP | 1.47 |
|---|
| XLOGP3 | 2.18 |
|---|
| WLOGP | 2.90 |
|---|
| MLOGP | 2.23 |
|---|
| ESOL Log S | -1.98 |
|---|
| ESOL Solubility (mg/ml) | 1.4 |
|---|
| ESOL Solubility (mol/l) | 0.01 |
|---|
| ESOL Class: esol_class | Very soluble |
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| Ali Log S | -1.81 |
|---|
| Ali Solubility (mg/ml) | 2.07 |
|---|
| Ali Solubility (mol/l) | 0.02 |
|---|
| Ali Class | Very soluble |
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| Silicos-IT LogSw | -2.09 |
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| Silicos-IT Solubility (mg/ml) | 1.09 |
|---|
| Silicos-IT Solubility (mol/l) | 0.01 |
|---|
| Silicos-IT Class | Soluble |
|---|
| Name | Value |
|---|
| GI Absorption | Low |
|---|
| BBB Permeable | 1 |
|---|
| PgP Substrate | 0 |
|---|
| Log Kp (cm/s) | -5.58 |
|---|
| Bioavailability Score | 0.55 |
|---|
| Caco2 | 1 |
|---|
| Human Intestinal Absorption | 1 |
|---|
| Plasm Protein Binding | 0.432 |
|---|
| CYP1A2 Inhibitor | 0 |
|---|
| CYP2C19 Inhibitor | 0 |
|---|
| CYP2C9 Inhibitor | 0 |
|---|
| CYP2D6 inhibitor | 0 |
|---|
| CYP3A4 inhibitor | 0 |
|---|
| Ames mutagenesis | 0 |
|---|
| Acute Oral Toxicity | 2.627 |
|---|
| 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 | 0 |
|---|
| BRCP inhibitor | 0 |
|---|
| BSEP inhibitor | 0 |
|---|
| OATP1B1 inhibitor | 1 |
|---|
| OATP1B3 inhibitor | 1 |
|---|
| OATP2B1 inhibitor | 0 |
|---|
| OCT1 inhibitor | 0 |
|---|
| OCT2 inhibitor | 0 |
|---|
