ethane,2,2-dichloro-1,1,1-trifluoro-
IUPAC name: 2,2-dichloro-1,1,1-trifluoroethane
CAS Number: 306-83-2
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
ClC(C(F)(F)F)Cl
Physicochemical Properties
| Formula |
C2HCl2F3 |
| Molecular wieght(g/mol) |
152.93 |
| Num. of Heavy atoms |
7 |
| Num. of Aromatic Heavy atoms |
0 |
| Fraction Csp3 |
1.00 |
| Num. of Rotatable bonds |
1 |
| Num. of H-bond acceptors |
3 |
| Num. of H-bonds donors |
0 |
| Molar Refractivity |
21.51 |
| TPSA (square Angstrom) |
0.00 |
Lipophilicity
| iLOGP |
1.41 |
| XLOGP3 |
2.68 |
| WLOGP |
3.61 |
| MLOGP |
2.42 |
| Silicos-IT LOGP |
2.84 |
| Consensus LOGP |
2.59 |
Water Solubility
| ESOL |
|
| LogS |
-2.41 |
Solubility(mg/ml) |
5.94E-01 |
Solubility(mol/l) |
3.89E-03 |
Class |
Soluble |
| Ali |
|
| LogS |
-2.33 |
Solubility(mg/ml) |
7.12E-01 |
Solubility(mol/l) |
4.65E-03 |
Class |
Soluble |
| Silicos-IT |
|
| LogS |
-2.03 |
Solubility(mg/ml) |
1.43E+00 |
Solubility(mol/l) |
9.33E-03 |
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) |
-5.33 |
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 |
