Alternatived Products of [ 1037592-40-7 ]
Product Details of [ 1037592-40-7 ]
CAS No. : | 1037592-40-7 |
MDL No. : | MFCD30534398 |
Formula : |
C23H19Cl2N3O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XNRZJPQTMQZBCE-SFHVURJKSA-N |
M.W : |
472.32
|
Pubchem ID : | 24853505 |
Synonyms : |
KYT-0353;Nanvuranlat;JPH-203SBECD
|
Calculated chemistry of [ 1037592-40-7 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
123.91 |
TPSA : |
124.6 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.67 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.82 |
Log Po/w (XLOGP3) : |
2.13 |
Log Po/w (WLOGP) : |
4.77 |
Log Po/w (MLOGP) : |
0.8 |
Log Po/w (SILICOS-IT) : |
4.58 |
Consensus Log Po/w : |
3.02 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.13 |
Solubility : |
0.0347 mg/ml ; 0.0000735 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.38 |
Solubility : |
0.0198 mg/ml ; 0.0000419 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.29 |
Solubility : |
0.00000244 mg/ml ; 0.0000000052 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.94 |
Safety of [ 1037592-40-7 ]