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 Chandalone


Physiochemical Properties
Molecular Weight 404.462 nRot 3
Heavy Atom Molecular Weight 380.27 nRig 17
Exact Molecular Weight 404.162 nRing 4
Solubility: LogS -3.599 nHRing 2
Solubility: LogP 2.866 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 61.763
nHD 2 BPOL 28.417
Medicinal Chemistry Properties
QED 0.749
Synth 2.207
Natural Product Likeliness 0.945
NR-PPAR-gamma 0.921
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.962
Pgp-sub 0.002
HIA 0.008
CACO-2 -4.762
Distribution
MDCK 0.0000352
BBB 0.081
PPB 0.800111
VDSS 0.879
Metabolism
FU 0.192844
CYP1A2-inh 0.862
CYP1A2-sub 0.978
CYP2c19-inh 0.541
CYP2c19-sub 0.795
CYP2c9-inh 0.613
CYP2c9-sub 0.902
CYP2d6-inh 0.364
CYP2d6-sub 0.905
CYP3a4-inh 0.494
CYP3a4-sub 0.394
Excretion
CL 3.125
T12 0.526
Toxicity
hERG 0.046
Ames 0.662
ROA 0.277
SkinSen 0.725
Carcinogencity 0.06
EI 0.762
Respiratory 0.353
NR-Aromatase 0.775
Antiviral Prediction
Antiviral Yes
Prediction 0.618369
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.