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Chemoinformaics analysis of 4’,5,7-trihydroxy-flavone


Physiochemical Properties
Molecular Weight 758.635 nRot 9
Heavy Atom Molecular Weight 720.331 nRig 36
Exact Molecular Weight 758.191 nRing 6
Solubility: LogS -2.481 nHRing 4
Solubility: LogP -2.205 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 91 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 3
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 21 No. of Arom Bond 17
nHA 21 APOL 95.6201
nHD 13 BPOL 51.1419
Medicinal Chemistry Properties
QED 0.098
Synth 5.357
Natural Product Likeliness 1.921
NR-PPAR-gamma 0.846
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.99
HIA 0.992
CACO-2 -6.466
Distribution
MDCK 0.000182903
BBB 0.404
PPB 0.69812
VDSS 0.493
Metabolism
FU 0.28788
CYP1A2-inh 0.003
CYP1A2-sub 0.006
CYP2c19-inh 0.002
CYP2c19-sub 0.046
CYP2c9-inh 0
CYP2c9-sub 0.115
CYP2d6-inh 0
CYP2d6-sub 0.116
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL 1.14
T12 0.4
Toxicity
hERG 0.02
Ames 0.403
ROA 0.029
SkinSen 0.007
Carcinogencity 0.052
EI 0.004
Respiratory 0.003
NR-Aromatase 0.825
Antiviral Prediction
Antiviral Yes
Prediction 0.764888
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