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 Xanthinosin


Physiochemical Properties
Molecular Weight 248.322 nRot 3
Heavy Atom Molecular Weight 228.162 nRig 14
Exact Molecular Weight 248.141 nRing 2
Solubility: LogS -2.821 nHRing 1
Solubility: LogP 1.979 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 40.7919
nHD 0 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.438
Synth 4.117
Natural Product Likeliness 2.789
NR-PPAR-gamma 0.703
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.014
CACO-2 -4.517
Distribution
MDCK 0.0000202
BBB 0.555
PPB 0.900564
VDSS 0.989
Metabolism
FU 0.0623692
CYP1A2-inh 0.142
CYP1A2-sub 0.379
CYP2c19-inh 0.194
CYP2c19-sub 0.353
CYP2c9-inh 0.214
CYP2c9-sub 0.869
CYP2d6-inh 0.048
CYP2d6-sub 0.795
CYP3a4-inh 0.383
CYP3a4-sub 0.314
Excretion
CL 13.151
T12 0.481
Toxicity
hERG 0.003
Ames 0.019
ROA 0.139
SkinSen 0.151
Carcinogencity 0.942
EI 0.316
Respiratory 0.901
NR-Aromatase 0.044
Antiviral Prediction
Antiviral Yes
Prediction 0.872873
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.