Alternatived Products of [ 950912-80-8 ]
Product Details of [ 950912-80-8 ]
CAS No. : | 950912-80-8 |
MDL No. : | MFCD12828759 |
Formula : |
C19H22Cl2FN5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PSNKGVAXBSAHCH-UHFFFAOYSA-N |
M.W : |
410.32
|
Pubchem ID : | 51049607 |
Synonyms : |
PF-670462;PF-670462 dihydrochloride;PF-670462 (hydrochloride)
|
Calculated chemistry of [ 950912-80-8 ]
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.32 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
110.16 |
TPSA : |
69.62 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.45 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
4.72 |
Log Po/w (WLOGP) : |
6.27 |
Log Po/w (MLOGP) : |
2.8 |
Log Po/w (SILICOS-IT) : |
3.21 |
Consensus Log Po/w : |
3.4 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.63 |
Solubility : |
0.000972 mg/ml ; 0.00000237 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.91 |
Solubility : |
0.000503 mg/ml ; 0.00000123 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.03 |
Solubility : |
0.000387 mg/ml ; 0.000000944 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.22 |
Safety of [ 950912-80-8 ]