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 gigantetronenin


Physiochemical Properties
Molecular Weight 622.928 nRot 27
Heavy Atom Molecular Weight 556.4 nRig 11
Exact Molecular Weight 622.481 nRing 2
Solubility: LogS -4.435 nHRing 2
Solubility: LogP 7.96 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 110 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 1
No. of Carbon atom 37 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 111.412
nHD 4 BPOL 70.5517
Medicinal Chemistry Properties
QED 0.049
Synth 4.661
Natural Product Likeliness 1.7
NR-PPAR-gamma 0.975
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.095
HIA 0.16
CACO-2 -5.271
Distribution
MDCK 0.0000272
BBB 0.01
PPB 0.982003
VDSS 1.013
Metabolism
FU 0.0238509
CYP1A2-inh 0.02
CYP1A2-sub 0.218
CYP2c19-inh 0.038
CYP2c19-sub 0.052
CYP2c9-inh 0.061
CYP2c9-sub 0.973
CYP2d6-inh 0.002
CYP2d6-sub 0.105
CYP3a4-inh 0.131
CYP3a4-sub 0.016
Excretion
CL 9.163
T12 0.067
Toxicity
hERG 0.014
Ames 0.02
ROA 0.008
SkinSen 0.96
Carcinogencity 0.026
EI 0.01
Respiratory 0.085
NR-Aromatase 0.955
Antiviral Prediction
Antiviral No
Prediction 0.728187
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.