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

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Chemoinformaics analysis of Egenine


Physiochemical Properties
Molecular Weight 369.373 nRot 1
Heavy Atom Molecular Weight 350.221 nRig 29
Exact Molecular Weight 369.121 nRing 6
Solubility: LogS -3.269 nHRing 4
Solubility: LogP 1.901 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 7 APOL 51.9811
nHD 1 BPOL 29.4509
Medicinal Chemistry Properties
QED 0.828
Synth 3.936
Natural Product Likeliness 1.505
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.028
Pgp-sub 0.307
HIA 0.001
CACO-2 -4.916
Distribution
MDCK 0.0000328
BBB 0.967
PPB 0.921746
VDSS 2.023
Metabolism
FU 0.0799779
CYP1A2-inh 0.359
CYP1A2-sub 0.779
CYP2c19-inh 0.858
CYP2c19-sub 0.917
CYP2c9-inh 0.075
CYP2c9-sub 0.752
CYP2d6-inh 0.968
CYP2d6-sub 0.912
CYP3a4-inh 0.948
CYP3a4-sub 0.888
Excretion
CL 6.497
T12 0.259
Toxicity
hERG 0.19
Ames 0.935
ROA 0.415
SkinSen 0.37
Carcinogencity 0.95
EI 0.007
Respiratory 0.84
NR-Aromatase 0.028
Antiviral Prediction
Antiviral Yes
Prediction 0.718969
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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