Alternatived Products of [ 289905-88-0 ]
Product Details of [ 289905-88-0 ]
CAS No. : | 289905-88-0 |
MDL No. : | MFCD09842562 |
Formula : |
C22H17ClN2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KBFUQFVFYYBHBT-UHFFFAOYSA-N |
M.W : |
344.84
|
Pubchem ID : | 656734 |
Synonyms : |
Triarylmethane-34
|
Chemical Name : | 1-((2-Chlorophenyl)diphenylmethyl)-1H-pyrazole |
Calculated chemistry of [ 289905-88-0 ]
Physicochemical Properties
Num. heavy atoms : |
25 |
Num. arom. heavy atoms : |
23 |
Fraction Csp3 : |
0.05 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
101.84 |
TPSA : |
17.82 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.41 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.19 |
Log Po/w (XLOGP3) : |
5.63 |
Log Po/w (WLOGP) : |
5.38 |
Log Po/w (MLOGP) : |
4.79 |
Log Po/w (SILICOS-IT) : |
4.98 |
Consensus Log Po/w : |
4.79 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.94 |
Solubility : |
0.000394 mg/ml ; 0.00000114 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.77 |
Solubility : |
0.000589 mg/ml ; 0.00000171 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.59 |
Solubility : |
0.000000888 mg/ml ; 0.0000000026 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.42 |
Safety of [ 289905-88-0 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P273 |
UN#: | N/A |
Hazard Statements: | H302-H412 |
Packing Group: | N/A |
GHS Pictogram: |
|