ethane,1,1-dichloro-2,2-difluoro-
IUPAC name: 1,1-dichloro-2,2-difluoroethane
CAS Number: 471-43-2
Class: Alkane
Mushrooms contain this compound
1 mushrooms
| MushID |
Thai name |
Common name |
Scientific name |
Family |
| 5 |
เห็ดนางรมขาว |
Oyster mushroom |
Pleurotus ostreatus (Jacq.ex.Fr) Kummer |
Pleurotaceae |
2D Structure
Compound Properties
SMILES
FC(C(Cl)Cl)F
Physicochemical Properties
| Formula |
C2H2Cl2F2 |
| Molecular wieght(g/mol) |
134.94 |
| Num. of Heavy atoms |
6 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
2 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
21.42 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
1.41 |
| XLOGP3 |
2.42 |
| WLOGP |
2.90 |
| MLOGP |
2.23 |
| Silicos-IT LOGP |
2.42 |
| Consensus LOGP |
2.27 |
Water Solubility
| ESOL |
|
| LogS |
-2.14 |
Solubility(mg/ml) |
9.88E-01 |
Solubility(mol/l) |
7.32E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.06 |
Solubility(mg/ml) |
1.17E+00 |
Solubility(mol/l) |
8.66E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-1.74 |
Solubility(mg/ml) |
2.48E+00 |
Solubility(mol/l) |
1.84E-02 |
Class |
Soluble |
Pharmacokinetics
| GI absorbtion |
Low |
| BBB permeant |
Yes |
| Pgp substrate |
No |
| CYP1A2 inhibitor |
No |
| CYP2C19 inhibitor |
No |
| CYP2C9 inhibitor |
No |
| CYP2D6 inhibitor |
No |
| CYP3A4 inhibitor |
No |
| Log Kp (skin permeation) (cm/s) |
-5.40 |
Druglikeness
| Lipinski Num. violations |
0 |
| Ghose Num. violations |
3 |
| Veber Num. violations |
0 |
| Egan Num. violations |
0 |
| Muegge Num. violations |
3 |
| Bioavailability Score |
0.55 |
Medicinal Chemistry
| PAINS Num. of alerts |
0 |
| Brenk Num. of alerts |
1 |
| Leadlikeness Num. of violations |
1 |
| Synthetic Accessibility |
1.97 |
