Alternatived Products of [ 1700693-08-8 ]
Product Details of [ 1700693-08-8 ]
CAS No. : | 1700693-08-8 |
MDL No. : | MFCD28975160 |
Formula : |
C19H21ClN6O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HUEKBQXFNHWTQQ-UHFFFAOYSA-N |
M.W : |
416.86
|
Pubchem ID : | 112499966 |
Synonyms : |
|
Chemical Name : | (4-((5-Chloro-4-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)(morpholino)methanone |
Calculated chemistry of [ 1700693-08-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
29 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.32 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
114.64 |
TPSA : |
104.4 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.04 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.06 |
Log Po/w (XLOGP3) : |
2.54 |
Log Po/w (WLOGP) : |
2.31 |
Log Po/w (MLOGP) : |
0.99 |
Log Po/w (SILICOS-IT) : |
2.37 |
Consensus Log Po/w : |
2.25 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.01 |
Solubility : |
0.0406 mg/ml ; 0.0000974 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.38 |
Solubility : |
0.0174 mg/ml ; 0.0000417 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.33 |
Solubility : |
0.000194 mg/ml ; 0.000000466 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.01 |
Safety of [ 1700693-08-8 ]