Alternatived Products of [ 130964-39-5 ]
Product Details of [ 130964-39-5 ]
CAS No. : | 130964-39-5 |
MDL No. : | MFCD00214120 |
Formula : |
C20H22BrCl2N3O2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GELOGQJVGPIKAM-WTVBWJGASA-N |
M.W : |
519.28
|
Pubchem ID : | 5702541 |
Synonyms : |
H-89 (hydrochloride);Protein Kinase Inhibitor H-89;5-Isoquinolinesulfonamide;H-89 dihydrochloride
|
Chemical Name : | N-(2-((3-(4-Bromophenyl)allyl)amino)ethyl)isoquinoline-5-sulfonamide dihydrochloride |
Calculated chemistry of [ 130964-39-5 ]
Physicochemical Properties
Num. heavy atoms : |
29 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.15 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
126.1 |
TPSA : |
79.47 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.87 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
5.07 |
Log Po/w (WLOGP) : |
6.15 |
Log Po/w (MLOGP) : |
2.6 |
Log Po/w (SILICOS-IT) : |
3.61 |
Consensus Log Po/w : |
3.49 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.13 |
Solubility : |
0.000381 mg/ml ; 0.000000735 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-6.48 |
Solubility : |
0.000171 mg/ml ; 0.00000033 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.28 |
Solubility : |
0.00000272 mg/ml ; 0.0000000052 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.21 |
Safety of [ 130964-39-5 ]