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 Gamatin


Physiochemical Properties
Molecular Weight 336.299 nRot 2
Heavy Atom Molecular Weight 324.203 nRig 26
Exact Molecular Weight 336.063 nRing 5
Solubility: LogS -5.392 nHRing 3
Solubility: LogP 4.049 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 19
No. of Oxygen atom 6 No. of Arom Bond 21
nHA 6 APOL 44.5435
nHD 0 BPOL 21.5865
Medicinal Chemistry Properties
QED 0.552
Synth 2.627
Natural Product Likeliness 1.09
NR-PPAR-gamma 0.157
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.081
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.829
Distribution
MDCK 0.0000571
BBB 0.015
PPB 0.935555
VDSS 0.402
Metabolism
FU 0.0651194
CYP1A2-inh 0.977
CYP1A2-sub 0.249
CYP2c19-inh 0.97
CYP2c19-sub 0.065
CYP2c9-inh 0.808
CYP2c9-sub 0.926
CYP2d6-inh 0.903
CYP2d6-sub 0.919
CYP3a4-inh 0.897
CYP3a4-sub 0.135
Excretion
CL 9.326
T12 0.158
Toxicity
hERG 0.138
Ames 0.055
ROA 0.225
SkinSen 0.301
Carcinogencity 0.872
EI 0.389
Respiratory 0.793
NR-Aromatase 0.653
Antiviral Prediction
Antiviral Yes
Prediction 0.68793
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.