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 O


Physiochemical Properties
Molecular Weight 502.563 nRot 5
Heavy Atom Molecular Weight 472.323 nRig 26
Exact Molecular Weight 502.199 nRing 4
Solubility: LogS -2.795 nHRing 1
Solubility: LogP 6.745 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 67 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 1
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 10
No. of Oxygen atom 7 No. of Arom Bond 11
nHA 7 APOL 75.7178
nHD 3 BPOL 34.4362
Medicinal Chemistry Properties
QED 0.128
Synth 3.779
Natural Product Likeliness 1.419
NR-PPAR-gamma 0.813
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.843
Pgp-sub 0.985
HIA 0.848
CACO-2 -5.107
Distribution
MDCK 0.0000109
BBB 0.003
PPB 0.866299
VDSS 0.629
Metabolism
FU 0.153753
CYP1A2-inh 0.472
CYP1A2-sub 0.284
CYP2c19-inh 0.546
CYP2c19-sub 0.073
CYP2c9-inh 0.862
CYP2c9-sub 0.832
CYP2d6-inh 0.201
CYP2d6-sub 0.164
CYP3a4-inh 0.043
CYP3a4-sub 0.049
Excretion
CL 0.726
T12 0.239
Toxicity
hERG 0.001
Ames 0.494
ROA 0.368
SkinSen 0.937
Carcinogencity 0.163
EI 0.867
Respiratory 0.074
NR-Aromatase 0.891
Antiviral Prediction
Antiviral Yes
Prediction 0.766729
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.