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 Gymnosporic acid


Physiochemical Properties
Molecular Weight 458.727 nRot 2
Heavy Atom Molecular Weight 408.327 nRig 26
Exact Molecular Weight 458.376 nRing 5
Solubility: LogS -4.093 nHRing 0
Solubility: LogP 5.859 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 85.8456
nHD 2 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.461
Synth 4.79
Natural Product Likeliness 2.817
NR-PPAR-gamma 0.156
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -5.33
Distribution
MDCK 0.0000643
BBB 0.017
PPB 0.947111
VDSS 1.114
Metabolism
FU 0.0223482
CYP1A2-inh 0.019
CYP1A2-sub 0.617
CYP2c19-inh 0.041
CYP2c19-sub 0.956
CYP2c9-inh 0.13
CYP2c9-sub 0.899
CYP2d6-inh 0.004
CYP2d6-sub 0.73
CYP3a4-inh 0.093
CYP3a4-sub 0.168
Excretion
CL 2.656
T12 0.304
Toxicity
hERG 0.047
Ames 0.001
ROA 0.111
SkinSen 0.436
Carcinogencity 0.004
EI 0.64
Respiratory 0.926
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.803004
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.