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 APOCANNOSIDE


Physiochemical Properties
Molecular Weight 532.674 nRot 5
Heavy Atom Molecular Weight 488.322 nRig 32
Exact Molecular Weight 532.304 nRing 6
Solubility: LogS -4.234 nHRing 2
Solubility: LogP 2.101 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 82 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 8 APOL 85.8549
nHD 2 BPOL 52.8211
Medicinal Chemistry Properties
QED 0.379
Synth 5.389
Natural Product Likeliness 2.831
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.207
Pgp-sub 0.015
HIA 0.026
CACO-2 -4.964
Distribution
MDCK 0.000058
BBB 0.993
PPB 0.797
VDSS 2.243
Metabolism
FU 0.0526822
CYP1A2-inh 0.002
CYP1A2-sub 0.928
CYP2c19-inh 0.007
CYP2c19-sub 0.526
CYP2c9-inh 0.017
CYP2c9-sub 0.135
CYP2d6-inh 0.017
CYP2d6-sub 0.266
CYP3a4-inh 0.588
CYP3a4-sub 0.561
Excretion
CL 19.464
T12 0.053
Toxicity
hERG 0.403
Ames 0.043
ROA 0.978
SkinSen 0.498
Carcinogencity 0.371
EI 0.007
Respiratory 0.91
NR-Aromatase 0.913
Antiviral Prediction
Antiviral Yes
Prediction 0.72063
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.