Chemoinformaics analysis of 5,4?-Dihydroxy-3,7,3?-trimethoxyflavone


Molecular Weight 344.319 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -3.949 nHRing 1
Solubility: LogP 3.252 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 46.3427
nHD 2 BPOL 23.8633
QED 0.751
Synth 2.342
Natural Product Likeliness 1.214
NR-PPAR-gamma 0.951
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.989
Pgp-sub 0.001
HIA 0.018
CACO-2 -4.82
MDCK 0.0000195
BBB 0.01
PPB 0.895524
VDSS 0.777
FU 0.125834
CYP1A2-inh 0.951
CYP1A2-sub 0.96
CYP2c19-inh 0.645
CYP2c19-sub 0.099
CYP2c9-inh 0.718
CYP2c9-sub 0.914
CYP2d6-inh 0.591
CYP2d6-sub 0.905
CYP3a4-inh 0.636
CYP3a4-sub 0.232
CL 5.764
T12 0.797
hERG 0.025
Ames 0.585
ROA 0.13
SkinSen 0.256
Carcinogencity 0.042
EI 0.881
Respiratory 0.254
NR-Aromatase 0.872
Antiviral Yes
Prediction 0.861758