Alternatived Products of [ 1627607-87-7 ]
Product Details of [ 1627607-87-7 ]
CAS No. : | 1627607-87-7 |
MDL No. : | MFCD28133380 |
Formula : |
C23H26ClF4N3O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ZADKZNVAJGEFLC-ZMBIFBSDSA-N |
M.W : |
535.98
|
Pubchem ID : | 78243738 |
Synonyms : |
(R)-PFI-2 hydrochloride;(R)-PFI-2 (hydrochloride);(-)-PFI-2;PFI-2 hydrochloride
|
Calculated chemistry of [ 1627607-87-7 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.43 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
131.83 |
TPSA : |
86.89 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.67 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
4.08 |
Log Po/w (WLOGP) : |
5.54 |
Log Po/w (MLOGP) : |
3.16 |
Log Po/w (SILICOS-IT) : |
4.16 |
Consensus Log Po/w : |
3.39 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.46 |
Solubility : |
0.00186 mg/ml ; 0.00000347 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.61 |
Solubility : |
0.00132 mg/ml ; 0.00000246 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.61 |
Solubility : |
0.0000132 mg/ml ; 0.0000000247 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.11 |
Safety of [ 1627607-87-7 ]