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

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Chemoinformaics analysis of ERYSIMOSIDE


Physiochemical Properties
Molecular Weight 696.787 nRot 7
Heavy Atom Molecular Weight 644.371 nRig 38
Exact Molecular Weight 696.336 nRing 7
Solubility: LogS -3.072 nHRing 3
Solubility: LogP 0.541 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 101 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 49 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 104.351
nHD 7 BPOL 62.5828
Medicinal Chemistry Properties
QED 0.144
Synth 5.877
Natural Product Likeliness 2.666
NR-PPAR-gamma 0.93
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 1
HIA 0.937
CACO-2 -6.566
Distribution
MDCK 0.0000738
BBB 0.168
PPB 0.585049
VDSS 0.479
Metabolism
FU 0.203059
CYP1A2-inh 0.001
CYP1A2-sub 0.959
CYP2c19-inh 0.003
CYP2c19-sub 0.079
CYP2c9-inh 0.002
CYP2c9-sub 0.031
CYP2d6-inh 0.001
CYP2d6-sub 0.049
CYP3a4-inh 0.388
CYP3a4-sub 0.161
Excretion
CL 0.914
T12 0.543
Toxicity
hERG 0.243
Ames 0.122
ROA 0.373
SkinSen 0.784
Carcinogencity 0.896
EI 0.008
Respiratory 0.976
NR-Aromatase 0.946
Antiviral Prediction
Antiviral Yes
Prediction 0.858214
OSADHI

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

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
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