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 Methyl digallate


Physiochemical Properties
Molecular Weight 960.756 nRot 10
Heavy Atom Molecular Weight 920.436 nRig 46
Exact Molecular Weight 960.181 nRing 7
Solubility: LogS -2.592 nHRing 3
Solubility: LogP 0.542 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 68 No. of Aromatic Carbocycles 4
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 26 No. of Arom Bond 24
nHA 26 APOL 117.664
nHD 14 BPOL 57.4883
Medicinal Chemistry Properties
QED 0.051
Synth 5.689
Natural Product Likeliness 0.892
NR-PPAR-gamma 0.768
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.197
Pgp-sub 0.87
HIA 0.996
CACO-2 -6.882
Distribution
MDCK 0.000015
BBB 0.031
PPB 0.83874
VDSS 0.545
Metabolism
FU 0.490566
CYP1A2-inh 0.005
CYP1A2-sub 0.007
CYP2c19-inh 0.004
CYP2c19-sub 0.034
CYP2c9-inh 0.01
CYP2c9-sub 0.032
CYP2d6-inh 0
CYP2d6-sub 0.08
CYP3a4-inh 0.014
CYP3a4-sub 0.003
Excretion
CL 4.894
T12 0.898
Toxicity
hERG 0.009
Ames 0.071
ROA 0.005
SkinSen 0.243
Carcinogencity 0.007
EI 0.351
Respiratory 0.002
NR-Aromatase 0.326
Antiviral Prediction
Antiviral Yes
Prediction 0.700212
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.