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

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Chemoinformaics analysis of Eupalin


Physiochemical Properties
Molecular Weight 476.434 nRot 5
Heavy Atom Molecular Weight 452.242 nRig 24
Exact Molecular Weight 476.132 nRing 4
Solubility: LogS -3.958 nHRing 2
Solubility: LogP 1.523 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 11 No. of Arom Bond 17
nHA 11 APOL 63.235
nHD 5 BPOL 33.625
Medicinal Chemistry Properties
QED 0.357
Synth 3.922
Natural Product Likeliness 1.921
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.19
Pgp-sub 0.792
HIA 0.205
CACO-2 -5.661
Distribution
MDCK 0.0000217
BBB 0.036
PPB 0.794858
VDSS 0.945
Metabolism
FU 0.178418
CYP1A2-inh 0.036
CYP1A2-sub 0.838
CYP2c19-inh 0.019
CYP2c19-sub 0.232
CYP2c9-inh 0.019
CYP2c9-sub 0.743
CYP2d6-inh 0.028
CYP2d6-sub 0.244
CYP3a4-inh 0.054
CYP3a4-sub 0.07
Excretion
CL 5.25
T12 0.68
Toxicity
hERG 0.023
Ames 0.721
ROA 0.117
SkinSen 0.035
Carcinogencity 0.19
EI 0.013
Respiratory 0.029
NR-Aromatase 0.906
Antiviral Prediction
Antiviral Yes
Prediction 0.944017
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A database of all the medicinal plants having PAN India presence.
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