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 Eupalitin


Physiochemical Properties
Molecular Weight 330.292 nRot 3
Heavy Atom Molecular Weight 316.18 nRig 18
Exact Molecular Weight 330.074 nRing 3
Solubility: LogS -3.647 nHRing 1
Solubility: LogP 2.806 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 43.3391
nHD 3 BPOL 20.1209
Medicinal Chemistry Properties
QED 0.677
Synth 2.4
Natural Product Likeliness 1.369
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.993
Pgp-sub 0.002
HIA 0.021
CACO-2 -4.912
Distribution
MDCK 0.0000136
BBB 0.005
PPB 0.945697
VDSS 0.705
Metabolism
FU 0.109478
CYP1A2-inh 0.839
CYP1A2-sub 0.929
CYP2c19-inh 0.22
CYP2c19-sub 0.062
CYP2c9-inh 0.778
CYP2c9-sub 0.811
CYP2d6-inh 0.489
CYP2d6-sub 0.287
CYP3a4-inh 0.473
CYP3a4-sub 0.143
Excretion
CL 3.85
T12 0.894
Toxicity
hERG 0.112
Ames 0.542
ROA 0.207
SkinSen 0.524
Carcinogencity 0.093
EI 0.849
Respiratory 0.079
NR-Aromatase 0.9
Antiviral Prediction
Antiviral Yes
Prediction 0.779363
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.