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Chemoinformaics analysis of Plicatin B


Physiochemical Properties
Molecular Weight 246.306 nRot 4
Heavy Atom Molecular Weight 228.162 nRig 9
Exact Molecular Weight 246.126 nRing 1
Solubility: LogS -3.839 nHRing 0
Solubility: LogP 4.061 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 39.4583
nHD 1 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.504
Synth 2.384
Natural Product Likeliness 1.652
NR-PPAR-gamma 0.638
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.109
Pgp-sub 0.019
HIA 0.024
CACO-2 -4.618
Distribution
MDCK 0.0000273
BBB 0.697
PPB 0.978815
VDSS 2.036
Metabolism
FU 0.038327
CYP1A2-inh 0.976
CYP1A2-sub 0.661
CYP2c19-inh 0.918
CYP2c19-sub 0.386
CYP2c9-inh 0.806
CYP2c9-sub 0.932
CYP2d6-inh 0.585
CYP2d6-sub 0.837
CYP3a4-inh 0.323
CYP3a4-sub 0.243
Excretion
CL 14.788
T12 0.849
Toxicity
hERG 0.066
Ames 0.146
ROA 0.168
SkinSen 0.877
Carcinogencity 0.192
EI 0.098
Respiratory 0.704
NR-Aromatase 0.155
Antiviral Prediction
Antiviral Yes
Prediction 0.759692
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