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Chemoinformaics analysis of 3-Methoxyflavone


Physiochemical Properties
Molecular Weight 252.269 nRot 2
Heavy Atom Molecular Weight 240.173 nRig 18
Exact Molecular Weight 252.079 nRing 3
Solubility: LogS -4.396 nHRing 1
Solubility: LogP 3.599 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 3 No. of Arom Bond 17
nHA 3 APOL 37.1275
nHD 0 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.701
Synth 1.764
Natural Product Likeliness 0.446
NR-PPAR-gamma 0.255
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.679
Distribution
MDCK 0.000018
BBB 0.071
PPB 0.947693
VDSS 0.472
Metabolism
FU 0.0295277
CYP1A2-inh 0.977
CYP1A2-sub 0.862
CYP2c19-inh 0.909
CYP2c19-sub 0.148
CYP2c9-inh 0.742
CYP2c9-sub 0.874
CYP2d6-inh 0.069
CYP2d6-sub 0.493
CYP3a4-inh 0.117
CYP3a4-sub 0.263
Excretion
CL 2.35
T12 0.324
Toxicity
hERG 0.037
Ames 0.557
ROA 0.047
SkinSen 0.13
Carcinogencity 0.722
EI 0.784
Respiratory 0.145
NR-Aromatase 0.87
Antiviral Prediction
Antiviral Yes
Prediction 0.758206
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