Alternatived Products of [ 217645-70-0 ]
Product Details of [ 217645-70-0 ]
CAS No. : | 217645-70-0 |
MDL No. : | MFCD09859709 |
Formula : |
C21H24ClFN4O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XQYASZNUFDVMFH-CQSZACIVSA-N |
M.W : |
434.89
|
Pubchem ID : | 512282 |
Synonyms : |
ZK-811752;BAY 865047;SH T 04268H
|
Chemical Name : | (R)-1-(5-Chloro-2-(2-(4-(4-fluorobenzyl)-2-methylpiperazin-1-yl)-2-oxoethoxy)phenyl)urea |
Calculated chemistry of [ 217645-70-0 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
120.35 |
TPSA : |
87.9 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.18 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.08 |
Log Po/w (XLOGP3) : |
2.49 |
Log Po/w (WLOGP) : |
2.4 |
Log Po/w (MLOGP) : |
2.38 |
Log Po/w (SILICOS-IT) : |
2.33 |
Consensus Log Po/w : |
2.54 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.87 |
Solubility : |
0.0583 mg/ml ; 0.000134 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.98 |
Solubility : |
0.0454 mg/ml ; 0.000104 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.78 |
Solubility : |
0.000723 mg/ml ; 0.00000166 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.33 |
Safety of [ 217645-70-0 ]