Alternatived Products of [ 23491-45-4 ]
Product Details of [ 23491-45-4 ]
CAS No. : | 23491-45-4 |
MDL No. : | MFCD00012679 |
Formula : |
C25H27Cl3N6O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SMNPLAKEGAEPJD-UHFFFAOYSA-N |
M.W : |
533.88
|
Pubchem ID : | 31953 |
Synonyms : |
bisBenzimide H 33258 trihydrochloride;H 33258 trihydrochloride;Hoechst 33378;H33378;HOE33378;Pibenzimol;NSC 322921;HOE 33258;Bisbenzimide;Hoechst 33258;Hoechst 33258 trihydrochloride
|
Calculated chemistry of [ 23491-45-4 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
24 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
155.8 |
TPSA : |
84.07 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.04 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
6.36 |
Log Po/w (WLOGP) : |
5.88 |
Log Po/w (MLOGP) : |
3.41 |
Log Po/w (SILICOS-IT) : |
3.99 |
Consensus Log Po/w : |
3.93 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.47 |
Solubility : |
0.0000182 mg/ml ; 0.0000000342 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.92 |
Solubility : |
0.00000647 mg/ml ; 0.0000000121 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.95 |
Solubility : |
0.00000595 mg/ml ; 0.0000000111 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.15 |