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Chemoinformaics analysis of Irilin A


Physiochemical Properties
Molecular Weight 314.293 nRot 3
Heavy Atom Molecular Weight 300.181 nRig 18
Exact Molecular Weight 314.079 nRing 3
Solubility: LogS -3.436 nHRing 1
Solubility: LogP 2.948 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 42.5371
nHD 2 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.772
Synth 2.392
Natural Product Likeliness 1.308
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.016
HIA 0.01
CACO-2 -4.837
Distribution
MDCK 0.0000206
BBB 0.022
PPB 0.956888
VDSS 0.432
Metabolism
FU 0.0681346
CYP1A2-inh 0.84
CYP1A2-sub 0.926
CYP2c19-inh 0.706
CYP2c19-sub 0.072
CYP2c9-inh 0.809
CYP2c9-sub 0.836
CYP2d6-inh 0.638
CYP2d6-sub 0.602
CYP3a4-inh 0.485
CYP3a4-sub 0.187
Excretion
CL 3.534
T12 0.748
Toxicity
hERG 0.113
Ames 0.192
ROA 0.476
SkinSen 0.709
Carcinogencity 0.213
EI 0.901
Respiratory 0.099
NR-Aromatase 0.77
Antiviral Prediction
Antiviral Yes
Prediction 0.781817
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