Alternatived Products of [ 1797983-09-5 ]
Product Details of [ 1797983-09-5 ]
CAS No. : | 1797983-09-5 |
MDL No. : | MFCD26142638 |
Formula : |
C24H28ClN5O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | TYXWLTBYINKVNT-UHFFFAOYSA-N |
M.W : |
453.96
|
Pubchem ID : | 71729974 |
Synonyms : |
GSK-J4 (hydrochloride);GSK-J4 hydrochloride
|
Calculated chemistry of [ 1797983-09-5 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
131.33 |
TPSA : |
80.24 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) : |
-5.42 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
5.14 |
Log Po/w (WLOGP) : |
3.74 |
Log Po/w (MLOGP) : |
2.9 |
Log Po/w (SILICOS-IT) : |
3.78 |
Consensus Log Po/w : |
3.11 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.78 |
Solubility : |
0.000752 mg/ml ; 0.00000166 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.57 |
Solubility : |
0.000122 mg/ml ; 0.000000269 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.01 |
Solubility : |
0.00000446 mg/ml ; 0.0000000098 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.4 |
Safety of [ 1797983-09-5 ]