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 Gambiriin B3


Physiochemical Properties
Molecular Weight 562.527 nRot 4
Heavy Atom Molecular Weight 536.319 nRig 33
Exact Molecular Weight 562.148 nRing 6
Solubility: LogS -4.151 nHRing 2
Solubility: LogP 3.34 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 4
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 11 No. of Arom Bond 24
nHA 11 APOL 76.2586
nHD 9 BPOL 29.5554
Medicinal Chemistry Properties
QED 0.165
Synth 4.477
Natural Product Likeliness 1.786
NR-PPAR-gamma 0.626
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.07
Pgp-sub 0.004
HIA 0.938
CACO-2 -6.816
Distribution
MDCK 0.00000454
BBB 0.004
PPB 0.913501
VDSS 0.388
Metabolism
FU 0.067653
CYP1A2-inh 0.053
CYP1A2-sub 0.268
CYP2c19-inh 0.043
CYP2c19-sub 0.042
CYP2c9-inh 0.652
CYP2c9-sub 0.724
CYP2d6-inh 0.01
CYP2d6-sub 0.232
CYP3a4-inh 0.078
CYP3a4-sub 0.171
Excretion
CL 13.655
T12 0.867
Toxicity
hERG 0.018
Ames 0.409
ROA 0.502
SkinSen 0.965
Carcinogencity 0.053
EI 0.917
Respiratory 0.023
NR-Aromatase 0.493
Antiviral Prediction
Antiviral Yes
Prediction 0.783865
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.