Alternatived Products of [ 1421227-52-2 ]
Product Details of [ 1421227-52-2 ]
CAS No. : 1421227-52-2
MDL No. : MFCD26142950
Formula :
C28 H30 F3 N7 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : KIKOYRNAERIVSJ-UHFFFAOYSA-N
M.W :
569.58
Pubchem ID : 72551586
Synonyms :
Calculated chemistry of [ 1421227-52-2 ]
Physicochemical Properties
Num. heavy atoms :
41
Num. arom. heavy atoms :
18
Fraction Csp3 :
0.36
Num. rotatable bonds :
12
Num. H-bond acceptors :
10.0
Num. H-bond donors :
3.0
Molar Refractivity :
154.59
TPSA :
111.72 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) :
-7.55 cm/s
Lipophilicity
Log Po/w (iLOGP) :
3.74
Log Po/w (XLOGP3) :
3.13
Log Po/w (WLOGP) :
4.63
Log Po/w (MLOGP) :
2.73
Log Po/w (SILICOS-IT) :
2.94
Consensus Log Po/w :
3.43
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.88
Solubility :
0.00758 mg/ml ; 0.0000133 mol/l
Class :
Moderately soluble
Log S (Ali) :
-5.15
Solubility :
0.00408 mg/ml ; 0.00000716 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-8.28
Solubility :
0.00000301 mg/ml ; 0.0000000053 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
3.87
Safety of [ 1421227-52-2 ]