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 Javanicin


Physiochemical Properties
Molecular Weight 290.271 nRot 3
Heavy Atom Molecular Weight 276.159 nRig 14
Exact Molecular Weight 290.079 nRing 2
Solubility: LogS -3.099 nHRing 0
Solubility: LogP 2.328 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 39.1971
nHD 2 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.598
Synth 3.332
Natural Product Likeliness 1.237
NR-PPAR-gamma 0.724
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.104
CACO-2 -5.207
Distribution
MDCK 0.00000428
BBB 0.005
PPB 0.931354
VDSS 0.686
Metabolism
FU 0.134361
CYP1A2-inh 0.928
CYP1A2-sub 0.854
CYP2c19-inh 0.022
CYP2c19-sub 0.063
CYP2c9-inh 0.204
CYP2c9-sub 0.63
CYP2d6-inh 0.269
CYP2d6-sub 0.179
CYP3a4-inh 0.063
CYP3a4-sub 0.09
Excretion
CL 4.241
T12 0.933
Toxicity
hERG 0.005
Ames 0.692
ROA 0.051
SkinSen 0.915
Carcinogencity 0.437
EI 0.888
Respiratory 0.496
NR-Aromatase 0.128
Antiviral Prediction
Antiviral Yes
Prediction 0.805691
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.