Alternatived Products of [ 837422-57-8 ]
Product Details of [ 837422-57-8 ]
CAS No. : | 837422-57-8 |
MDL No. : | MFCD28138072 |
Formula : |
C32H36N6O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | NBTNHSGBRGTFJS-UHFFFAOYSA-N |
M.W : |
568.67
|
Pubchem ID : | 11844351 |
Synonyms : |
Dual LCK/SRC inhibitor;KIN001-112;KIN112
|
Chemical Name : | 2,6-Dimethylphenyl (2,4-dimethoxyphenyl)(2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)carbamate |
Calculated chemistry of [ 837422-57-8 ]
Physicochemical Properties
Num. heavy atoms : |
42 |
Num. arom. heavy atoms : |
24 |
Fraction Csp3 : |
0.28 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
171.8 |
TPSA : |
92.29 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.58 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.4 |
Log Po/w (XLOGP3) : |
5.9 |
Log Po/w (WLOGP) : |
5.18 |
Log Po/w (MLOGP) : |
3.46 |
Log Po/w (SILICOS-IT) : |
3.52 |
Consensus Log Po/w : |
4.49 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.85 |
Solubility : |
0.0000811 mg/ml ; 0.000000143 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.61 |
Solubility : |
0.0000139 mg/ml ; 0.0000000245 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.22 |
Solubility : |
0.000000343 mg/ml ; 0.0000000006 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.51 |
Safety of [ 837422-57-8 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
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