Alternatived Products of [ 22065-34-5 ]
Product Details of [ 22065-34-5 ]
CAS No. : 22065-34-5
MDL No. : MFCD32709655
Formula :
C21 H18 N6 O3
Boiling Point :
-
Linear Structure Formula : -
InChI Key : GGWRKPJRGMCLQA-UHFFFAOYSA-N
M.W :
402.41
Pubchem ID : 23505273
Synonyms :
Calculated chemistry of [ 22065-34-5 ]
Physicochemical Properties
Num. heavy atoms :
30
Num. arom. heavy atoms :
24
Fraction Csp3 :
0.0
Num. rotatable bonds :
6
Num. H-bond acceptors :
6.0
Num. H-bond donors :
3.0
Molar Refractivity :
112.59
TPSA :
144.42 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
Yes
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
Yes
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
Yes
Log Kp (skin permeation) :
-6.26 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.83
Log Po/w (XLOGP3) :
3.52
Log Po/w (WLOGP) :
4.02
Log Po/w (MLOGP) :
1.94
Log Po/w (SILICOS-IT) :
1.35
Consensus Log Po/w :
2.73
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-4.75
Solubility :
0.00718 mg/ml ; 0.0000178 mol/l
Class :
Moderately soluble
Log S (Ali) :
-6.24
Solubility :
0.000233 mg/ml ; 0.00000058 mol/l
Class :
Poorly soluble
Log S (SILICOS-IT) :
-6.9
Solubility :
0.0000511 mg/ml ; 0.000000127 mol/l
Class :
Poorly soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
1.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
2.78