Alternatived Products of [ 2095432-71-4 ]
Product Details of [ 2095432-71-4 ]
CAS No. : | 2095432-71-4 |
MDL No. : | MFCD31536773 |
Formula : |
C29H31ClN8O5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | UYKVMFKKKLLDGL-UHFFFAOYSA-N |
M.W : |
607.06
|
Pubchem ID : | 57398146 |
Synonyms : |
GSK269962 hydrochloride;GSK269962B;GSK269962;GSK269962A hydrochloride
|
Calculated chemistry of [ 2095432-71-4 ]
Physicochemical Properties
Num. heavy atoms : |
43 |
Num. arom. heavy atoms : |
26 |
Fraction Csp3 : |
0.28 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
165.3 |
TPSA : |
155.68 Ų |
Pharmacokinetics
GI absorption : |
Low |
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) : |
-7.89 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.98 |
Log Po/w (WLOGP) : |
4.08 |
Log Po/w (MLOGP) : |
1.26 |
Log Po/w (SILICOS-IT) : |
2.27 |
Consensus Log Po/w : |
2.12 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-5.2 |
Solubility : |
0.00381 mg/ml ; 0.00000627 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.91 |
Solubility : |
0.000742 mg/ml ; 0.00000122 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.38 |
Solubility : |
0.00000253 mg/ml ; 0.0000000042 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.47 |
Safety of [ 2095432-71-4 ]