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Chemoinformaics analysis of Eucalbanin B


Physiochemical Properties
Molecular Weight 1571.1 nRot 10
Heavy Atom Molecular Weight 1520.7 nRig 84
Exact Molecular Weight 1570.17 nRing 12
Solubility: LogS -2.382 nHRing 4
Solubility: LogP 2.117 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 162 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 112 No. of Aromatic Carbocycles 8
nHetero 44 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 68 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 48
No. of Oxygen atom 44 No. of Arom Bond 48
nHA 44 APOL 182.188
nHD 25 BPOL 76.2003
Medicinal Chemistry Properties
QED 0.053
Synth 7.611
Natural Product Likeliness 0.753
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.079
Pgp-sub 0
HIA 1
CACO-2 -7.672
Distribution
MDCK 0.000004
BBB 0
PPB 0.954984
VDSS -0.142
Metabolism
FU 2.29116
CYP1A2-inh 0.027
CYP1A2-sub 0
CYP2c19-inh 0.003
CYP2c19-sub 0.005
CYP2c9-inh 0.073
CYP2c9-sub 0.002
CYP2d6-inh 0
CYP2d6-sub 0.018
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 12.386
T12 0.986
Toxicity
hERG 0.005
Ames 0.031
ROA 0
SkinSen 0.977
Carcinogencity 0.001
EI 0.948
Respiratory 0
NR-Aromatase 0.108
Antiviral Prediction
Antiviral Yes
Prediction 0.684938
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