Alternatived Products of [ 1421227-53-3 ]
Product Details of [ 1421227-53-3 ]
CAS No. : 1421227-53-3
MDL No. : MFCD26793882
Formula :
C29 H31 F3 N6 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : FTODTDQFHDJWIQ-UHFFFAOYSA-N
M.W :
568.59
Pubchem ID : 71566751
Synonyms :
Chemical Name : N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
Calculated chemistry of [ 1421227-53-3 ]
Physicochemical Properties
Num. heavy atoms :
41
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.38
Num. rotatable bonds :
12
Num. H-bond acceptors :
10.0
Num. H-bond donors :
2.0
Molar Refractivity :
154.67
TPSA :
99.69 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
Yes
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
Yes
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-7.4 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.85
Log Po/w (XLOGP3) :
3.33
Log Po/w (WLOGP) :
4.36
Log Po/w (MLOGP) :
2.88
Log Po/w (SILICOS-IT) :
4.12
Consensus Log Po/w :
3.71
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-5.0
Solubility :
0.00574 mg/ml ; 0.0000101 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.1
Solubility :
0.00451 mg/ml ; 0.00000794 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.63
Solubility :
0.00000133 mg/ml ; 0.0000000023 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.87
Safety of [ 1421227-53-3 ]