OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Elephantopin


Physiochemical Properties
Molecular Weight 360.362 nRot 2
Heavy Atom Molecular Weight 340.202 nRig 10
Exact Molecular Weight 360.121 nRing 4
Solubility: LogS -1.405 nHRing 3
Solubility: LogP 0.982 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 46 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 50.6799
nHD 0 BPOL 29.6121
Medicinal Chemistry Properties
QED 0.649
Synth 2.124
Natural Product Likeliness 0.803
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.085
CACO-2 -4.534
Distribution
MDCK 0.0000066
BBB 0.166
PPB 0.295482
VDSS 1.012
Metabolism
FU 0.537046
CYP1A2-inh 0.942
CYP1A2-sub 0.51
CYP2c19-inh 0.283
CYP2c19-sub 0.084
CYP2c9-inh 0.056
CYP2c9-sub 0.945
CYP2d6-inh 0.508
CYP2d6-sub 0.871
CYP3a4-inh 0.085
CYP3a4-sub 0.142
Excretion
CL 11.039
T12 0.912
Toxicity
hERG 0.044
Ames 0.087
ROA 0.872
SkinSen 0.901
Carcinogencity 0.214
EI 0.983
Respiratory 0.207
NR-Aromatase 0.886
Antiviral Prediction
Antiviral Yes
Prediction 0.638882
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