Alternatived Products of [ 1414958-52-3 ]
Product Details of [ 1414958-52-3 ]
CAS No. : | 1414958-52-3 |
MDL No. : | MFCD22689228 |
Formula : |
C8H5ClF3NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MIKIJQNXZUJDAY-UHFFFAOYSA-N |
M.W : | 223.58 g/mol |
Pubchem ID : | 75412020 |
Synonyms : |
|
Calculated chemistry of [ 1414958-52-3 ]
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
46.24 |
TPSA : |
43.09 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.38 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.55 |
Log Po/w (XLOGP3) : |
3.22 |
Log Po/w (WLOGP) : |
3.94 |
Log Po/w (MLOGP) : |
2.16 |
Log Po/w (SILICOS-IT) : |
2.67 |
Consensus Log Po/w : |
2.71 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.44 |
Solubility : |
0.0812 mg/ml ; 0.000363 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.8 |
Solubility : |
0.0356 mg/ml ; 0.000159 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.5 |
Solubility : |
0.0712 mg/ml ; 0.000318 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.32 |
Safety of [ 1414958-52-3 ]