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Chemoinformaics analysis of Eucalbanin C


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 -3.766 nHRing 4
Solubility: LogP 2.392 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 7.617
Natural Product Likeliness 0.775
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.083
Pgp-sub 0
HIA 1
CACO-2 -7.659
Distribution
MDCK 0.00000637
BBB 0
PPB 0.945325
VDSS -0.104
Metabolism
FU 2.56547
CYP1A2-inh 0.027
CYP1A2-sub 0
CYP2c19-inh 0.003
CYP2c19-sub 0.005
CYP2c9-inh 0.081
CYP2c9-sub 0.002
CYP2d6-inh 0
CYP2d6-sub 0.019
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 13.621
T12 0.99
Toxicity
hERG 0.019
Ames 0.033
ROA 0
SkinSen 0.981
Carcinogencity 0.002
EI 0.963
Respiratory 0
NR-Aromatase 0.142
Antiviral Prediction
Antiviral Yes
Prediction 0.684938
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