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 Artonin A


Physiochemical Properties
Molecular Weight 502.563 nRot 2
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 502.199 nRing 6
Solubility: LogS -1.782 nHRing 3
Solubility: LogP 7.799 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 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 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 75.7178
nHD 3 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.364
Synth 4.303
Natural Product Likeliness 3.125
NR-PPAR-gamma 0.419
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.983
Pgp-sub 0.008
HIA 0.544
CACO-2 -4.99
Distribution
MDCK 0.000016
BBB 0.002
PPB 0.990399
VDSS 0.539
Metabolism
FU 0.0347023
CYP1A2-inh 0.177
CYP1A2-sub 0.295
CYP2c19-inh 0.328
CYP2c19-sub 0.067
CYP2c9-inh 0.814
CYP2c9-sub 0.909
CYP2d6-inh 0.057
CYP2d6-sub 0.131
CYP3a4-inh 0.155
CYP3a4-sub 0.134
Excretion
CL 1.298
T12 0.07
Toxicity
hERG 0.007
Ames 0.111
ROA 0.975
SkinSen 0.452
Carcinogencity 0.636
EI 0.065
Respiratory 0.653
NR-Aromatase 0.966
Antiviral Prediction
Antiviral Yes
Prediction 0.791118
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.