Alternatived Products of [ 856925-71-8 ]
Product Details of [ 856925-71-8 ]
CAS No. : | 856925-71-8 |
MDL No. : | MFCD08460907 |
Formula : |
C18H16N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LZAXPYOBKSJSEX-GOSISDBHSA-N |
M.W : |
292.33
|
Pubchem ID : | 5287792 |
Synonyms : |
(S)-Blebbistatin;(S)-(-)-Blebbistatin;Blebbistatin;(–)-Blebbistatin
|
Chemical Name : | (S)-3a-Hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one |
Calculated chemistry of [ 856925-71-8 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
92.58 |
TPSA : |
52.9 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.41 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.52 |
Log Po/w (XLOGP3) : |
2.36 |
Log Po/w (WLOGP) : |
2.1 |
Log Po/w (MLOGP) : |
2.47 |
Log Po/w (SILICOS-IT) : |
3.45 |
Consensus Log Po/w : |
2.58 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.48 |
Solubility : |
0.0975 mg/ml ; 0.000334 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.11 |
Solubility : |
0.226 mg/ml ; 0.000774 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.35 |
Solubility : |
0.00131 mg/ml ; 0.0000045 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
3.56 |
Safety of [ 856925-71-8 ]