Alternatived Products of [ 724453-98-9 ]
Product Details of [ 724453-98-9 ]
CAS No. : | 724453-98-9 |
MDL No. : | MFCD04092440 |
Formula : |
C22H17Cl2N3O2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | FGXLEECGXSDIMM-UHFFFAOYSA-N |
M.W : |
458.36
|
Pubchem ID : | 4560409 |
Synonyms : |
|
Chemical Name : | 1-(4-(Benzo[d]thiazol-2-ylmethoxy)-2-methylphenyl)-3-(3,4-dichlorophenyl)urea |
Calculated chemistry of [ 724453-98-9 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.09 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
124.31 |
TPSA : |
91.49 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.79 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.87 |
Log Po/w (XLOGP3) : |
6.06 |
Log Po/w (WLOGP) : |
6.6 |
Log Po/w (MLOGP) : |
4.42 |
Log Po/w (SILICOS-IT) : |
6.21 |
Consensus Log Po/w : |
5.43 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.56 |
Solubility : |
0.000128 mg/ml ; 0.000000278 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.76 |
Solubility : |
0.00000795 mg/ml ; 0.0000000173 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.69 |
Solubility : |
0.0000000942 mg/ml ; 0.0000000002 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.11 |
Safety of [ 724453-98-9 ]