Alternatived Products of [ 2289691-01-4 ]
Product Details of [ 2289691-01-4 ]
CAS No. : | 2289691-01-4 |
MDL No. : | MFCD32263413 |
Formula : |
C25H16Cl2F6N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VSDFDVBYONIJLD-UHFFFAOYSA-N |
M.W : |
561.30
|
Pubchem ID : | 139600320 |
Synonyms : |
NUCC-0200975
|
Chemical Name : | 4'-Chloro-6-((4-chlorobenzyl)oxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-ol |
Calculated chemistry of [ 2289691-01-4 ]
Physicochemical Properties
Num. heavy atoms : |
37 |
Num. arom. heavy atoms : |
23 |
Fraction Csp3 : |
0.16 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
127.39 |
TPSA : |
47.28 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.26 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.11 |
Log Po/w (XLOGP3) : |
7.69 |
Log Po/w (WLOGP) : |
10.54 |
Log Po/w (MLOGP) : |
5.54 |
Log Po/w (SILICOS-IT) : |
7.92 |
Consensus Log Po/w : |
7.16 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-8.16 |
Solubility : |
0.00000386 mg/ml ; 0.0000000069 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.52 |
Solubility : |
0.00000168 mg/ml ; 0.000000003 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.67 |
Solubility : |
0.000000012 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.37 |
Safety of [ 2289691-01-4 ]