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 GYMNEMASIDE-VI


Physiochemical Properties
Molecular Weight 801.024 nRot 9
Heavy Atom Molecular Weight 728.448 nRig 33
Exact Molecular Weight 800.492 nRing 6
Solubility: LogS -3.004 nHRing 2
Solubility: LogP 2.066 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 128 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 56 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 129.377
nHD 10 BPOL 79.1749
Medicinal Chemistry Properties
QED 0.147
Synth 6.152
Natural Product Likeliness 2.598
NR-PPAR-gamma 0.135
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.211
Pgp-sub 0.04
HIA 0.983
CACO-2 -5.25
Distribution
MDCK 0.000089
BBB 0.114
PPB 0.645612
VDSS 0.188
Metabolism
FU 0.0998526
CYP1A2-inh 0
CYP1A2-sub 0.088
CYP2c19-inh 0
CYP2c19-sub 0.294
CYP2c9-inh 0
CYP2c9-sub 0.132
CYP2d6-inh 0
CYP2d6-sub 0.125
CYP3a4-inh 0.006
CYP3a4-sub 0.03
Excretion
CL 1.029
T12 0.03
Toxicity
hERG 0.023
Ames 0.063
ROA 0.158
SkinSen 0.006
Carcinogencity 0.007
EI 0.002
Respiratory 0.205
NR-Aromatase 0.59
Antiviral Prediction
Antiviral Yes
Prediction 0.84265
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.