Alternatived Products of [ 223499-30-7 ]
Product Details of [ 223499-30-7 ]
CAS No. : | 223499-30-7 |
MDL No. : | MFCD00220976 |
Formula : |
C15H9F6N5OS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XPRZIORDEVHURQ-UHFFFAOYSA-N |
M.W : |
421.32
|
Pubchem ID : | 2455 |
Synonyms : |
BTP2
|
Calculated chemistry of [ 223499-30-7 ]
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
86.22 |
TPSA : |
100.94 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.16 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.93 |
Log Po/w (XLOGP3) : |
3.82 |
Log Po/w (WLOGP) : |
6.44 |
Log Po/w (MLOGP) : |
2.5 |
Log Po/w (SILICOS-IT) : |
4.3 |
Consensus Log Po/w : |
4.0 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.89 |
Solubility : |
0.00548 mg/ml ; 0.000013 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.63 |
Solubility : |
0.000976 mg/ml ; 0.00000232 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.03 |
Solubility : |
0.000391 mg/ml ; 0.000000929 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.93 |
Safety of [ 223499-30-7 ]