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Chemoinformaics analysis of Eruberin A


Physiochemical Properties
Molecular Weight 460.479 nRot 3
Heavy Atom Molecular Weight 432.255 nRig 27
Exact Molecular Weight 460.173 nRing 5
Solubility: LogS -3.572 nHRing 3
Solubility: LogP 2.48 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 65.9682
nHD 4 BPOL 36.7698
Medicinal Chemistry Properties
QED 0.542
Synth 4.517
Natural Product Likeliness 1.996
NR-PPAR-gamma 0.661
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.919
HIA 0.009
CACO-2 -5.716
Distribution
MDCK 0.0000223
BBB 0.086
PPB 0.960034
VDSS 0.732
Metabolism
FU 0.0731066
CYP1A2-inh 0.029
CYP1A2-sub 0.455
CYP2c19-inh 0.04
CYP2c19-sub 0.848
CYP2c9-inh 0.173
CYP2c9-sub 0.778
CYP2d6-inh 0.082
CYP2d6-sub 0.467
CYP3a4-inh 0.12
CYP3a4-sub 0.4
Excretion
CL 6.987
T12 0.22
Toxicity
hERG 0.191
Ames 0.184
ROA 0.422
SkinSen 0.901
Carcinogencity 0.069
EI 0.21
Respiratory 0.83
NR-Aromatase 0.886
Antiviral Prediction
Antiviral Yes
Prediction 0.941389
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