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 Javanicinosides F


Physiochemical Properties
Molecular Weight 720.765 nRot 7
Heavy Atom Molecular Weight 672.381 nRig 39
Exact Molecular Weight 720.299 nRing 7
Solubility: LogS -4.273 nHRing 3
Solubility: LogP 1.565 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 99 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 15 No. of Arom Bond 6
nHA 15 APOL 104.156
nHD 4 BPOL 64.6459
Medicinal Chemistry Properties
QED 0.291
Synth 5.733
Natural Product Likeliness 2.201
NR-PPAR-gamma 0.055
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.979
Pgp-sub 0.992
HIA 0.067
CACO-2 -5.469
Distribution
MDCK 0.000194684
BBB 0.047
PPB 0.822829
VDSS 0.853
Metabolism
FU 0.0889515
CYP1A2-inh 0.001
CYP1A2-sub 0.278
CYP2c19-inh 0.004
CYP2c19-sub 0.77
CYP2c9-inh 0.002
CYP2c9-sub 0.098
CYP2d6-inh 0.005
CYP2d6-sub 0.147
CYP3a4-inh 0.66
CYP3a4-sub 0.489
Excretion
CL 8.941
T12 0.074
Toxicity
hERG 0.015
Ames 0.12
ROA 0.697
SkinSen 0.005
Carcinogencity 0.054
EI 0.004
Respiratory 0.07
NR-Aromatase 0.604
Antiviral Prediction
Antiviral Yes
Prediction 0.916939
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.