Alternatived Products of [ 838818-26-1 ]
Product Details of [ 838818-26-1 ]
CAS No. : | 838818-26-1 |
MDL No. : | MFCD05885187 |
Formula : |
C29H23N5O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RNUXIZKXJOGYQP-UHFFFAOYSA-N |
M.W : |
521.59
|
Pubchem ID : | 2984337 |
Synonyms : |
Tankyrase 1/2 Inhibitor V
|
Calculated chemistry of [ 838818-26-1 ]
Physicochemical Properties
Num. heavy atoms : |
38 |
Num. arom. heavy atoms : |
30 |
Fraction Csp3 : |
0.14 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
149.93 |
TPSA : |
117.2 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.09 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.1 |
Log Po/w (XLOGP3) : |
4.77 |
Log Po/w (WLOGP) : |
4.79 |
Log Po/w (MLOGP) : |
3.84 |
Log Po/w (SILICOS-IT) : |
5.01 |
Consensus Log Po/w : |
4.5 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.14 |
Solubility : |
0.000382 mg/ml ; 0.000000733 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-6.96 |
Solubility : |
0.0000569 mg/ml ; 0.000000109 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.01 |
Solubility : |
0.0000000511 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.83 |
Safety of [ 838818-26-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H317-H319 |
Packing Group: | N/A |
GHS Pictogram: |
|