Chemoinformaics analysis of 5­hydroxy-7, 2?,4?,6?-tetramethoxyflavanone


Molecular Weight 360.362 nRot 5
Heavy Atom Molecular Weight 340.202 nRig 18
Exact Molecular Weight 360.121 nRing 3
Solubility: LogS -4.725 nHRing 1
Solubility: LogP 3.215 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 50.6799
nHD 1 BPOL 29.6121
QED 0.877
Synth 2.943
Natural Product Likeliness 1.293
NR-PPAR-gamma 0.812
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.146
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.737
MDCK 0.000048
BBB 0.03
PPB 0.791274
VDSS 0.679
FU 0.185069
CYP1A2-inh 0.469
CYP1A2-sub 0.94
CYP2c19-inh 0.884
CYP2c19-sub 0.894
CYP2c9-inh 0.812
CYP2c9-sub 0.94
CYP2d6-inh 0.518
CYP2d6-sub 0.92
CYP3a4-inh 0.895
CYP3a4-sub 0.791
CL 10.099
T12 0.266
hERG 0.065
Ames 0.14
ROA 0.716
SkinSen 0.296
Carcinogencity 0.124
EI 0.45
Respiratory 0.934
NR-Aromatase 0.611
Antiviral Yes
Prediction 0.732869