Alternatived Products of [ 328998-53-4 ]
Product Details of [ 328998-53-4 ]
CAS No. : | 328998-53-4 |
MDL No. : | MFCD01534890 |
Formula : |
C23H16ClNO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | IMHWQIPPIXOVRK-JXAWBTAJSA-N |
M.W : |
373.83
|
Pubchem ID : | 1920398 |
Synonyms : |
|
Chemical Name : | 3-(4-Chlorobenzylidene)-1-(4-hydroxyphenyl)-5-phenyl-1,3-dihydro-2H-pyrrol-2-one |
Calculated chemistry of [ 328998-53-4 ]
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
112.73 |
TPSA : |
40.54 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.73 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.55 |
Log Po/w (XLOGP3) : |
5.42 |
Log Po/w (WLOGP) : |
5.03 |
Log Po/w (MLOGP) : |
4.21 |
Log Po/w (SILICOS-IT) : |
4.86 |
Consensus Log Po/w : |
4.61 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.87 |
Solubility : |
0.000507 mg/ml ; 0.00000136 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.03 |
Solubility : |
0.000351 mg/ml ; 0.00000094 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.53 |
Solubility : |
0.000011 mg/ml ; 0.0000000294 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.42 |
Safety of [ 328998-53-4 ]