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

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Erycristagallin


Physiochemical Properties
Molecular Weight 390.479 nRot 4
Heavy Atom Molecular Weight 364.271 nRig 22
Exact Molecular Weight 390.183 nRing 4
Solubility: LogS -4.317 nHRing 2
Solubility: LogP 6.991 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 4 No. of Arom Bond 16
nHA 4 APOL 62.2946
nHD 2 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.505
Synth 3.159
Natural Product Likeliness 1.777
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.962
Pgp-sub 0.119
HIA 0.014
CACO-2 -4.906
Distribution
MDCK 0.000016
BBB 0.014
PPB 0.90185
VDSS 2.566
Metabolism
FU 0.0995267
CYP1A2-inh 0.756
CYP1A2-sub 0.199
CYP2c19-inh 0.88
CYP2c19-sub 0.066
CYP2c9-inh 0.601
CYP2c9-sub 0.902
CYP2d6-inh 0.322
CYP2d6-sub 0.707
CYP3a4-inh 0.21
CYP3a4-sub 0.095
Excretion
CL 16.182
T12 0.163
Toxicity
hERG 0.01
Ames 0.539
ROA 0.677
SkinSen 0.365
Carcinogencity 0.084
EI 0.395
Respiratory 0.742
NR-Aromatase 0.937
Antiviral Prediction
Antiviral Yes
Prediction 0.734455
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)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.