Alternatived Products of [ 2443816-45-1 ]
Product Details of [ 2443816-45-1 ]
CAS No. : | 2443816-45-1 |
MDL No. : | MFCD31813791 |
Formula : |
C22H16F4N4OS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PFZRXJIYAFANHP-IBGZPJMESA-N |
M.W : |
460.45
|
Pubchem ID : | 137628686 |
Synonyms : |
|
Chemical Name : | (S)-N-(1-cyclopropyl-2,2,2-trifluoroethyl)-4-(6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl)thiophene-2-carboxamide |
Calculated chemistry of [ 2443816-45-1 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
20 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
112.0 |
TPSA : |
87.53 Ų |
Pharmacokinetics
GI absorption : |
Low |
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) : |
-5.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.44 |
Log Po/w (XLOGP3) : |
4.89 |
Log Po/w (WLOGP) : |
6.95 |
Log Po/w (MLOGP) : |
4.06 |
Log Po/w (SILICOS-IT) : |
5.66 |
Consensus Log Po/w : |
5.0 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.78 |
Solubility : |
0.000771 mg/ml ; 0.00000168 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.46 |
Solubility : |
0.000158 mg/ml ; 0.000000344 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.7 |
Solubility : |
0.00000929 mg/ml ; 0.0000000202 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.69 |
Safety of [ 2443816-45-1 ]