Alternatived Products of [ 2443767-35-7 ]
Product Details of [ 2443767-35-7 ]
CAS No. : | 2443767-35-7 |
MDL No. : | N/A |
Formula : |
C25H28ClN7O2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MMVLETOTGHDVPQ-UHFFFAOYSA-N |
M.W : |
526.05
|
Pubchem ID : | 126970666 |
Synonyms : |
DBPR114
|
Chemical Name : | 1-(3-Chlorophenyl)-3-(5-(2-((7-(3-(dimethylamino)propoxy)quinazolin-4-yl)amino)ethyl)thiazol-2-yl)urea |
Calculated chemistry of [ 2443767-35-7 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.28 |
Num. rotatable bonds : |
13 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
146.16 |
TPSA : |
132.54 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) : |
-6.12 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.27 |
Log Po/w (XLOGP3) : |
4.77 |
Log Po/w (WLOGP) : |
4.8 |
Log Po/w (MLOGP) : |
2.46 |
Log Po/w (SILICOS-IT) : |
4.44 |
Consensus Log Po/w : |
4.15 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.68 |
Solubility : |
0.0011 mg/ml ; 0.00000209 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.28 |
Solubility : |
0.0000273 mg/ml ; 0.000000052 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.65 |
Solubility : |
0.000000119 mg/ml ; 0.0000000002 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.87 |
Safety of [ 2443767-35-7 ]