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 Tristin


Physiochemical Properties
Molecular Weight 260.289 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 12
Exact Molecular Weight 260.105 nRing 2
Solubility: LogS -2.556 nHRing 0
Solubility: LogP 2.483 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 38.9267
nHD 3 BPOL 17.7873
Medicinal Chemistry Properties
QED 0.79
Synth 2.062
Natural Product Likeliness 0.891
NR-PPAR-gamma 0.056
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.102
Pgp-sub 0.017
HIA 0.013
CACO-2 -4.894
Distribution
MDCK 0.0000137
BBB 0.041
PPB 0.945776
VDSS 0.887
Metabolism
FU 0.0422141
CYP1A2-inh 0.969
CYP1A2-sub 0.882
CYP2c19-inh 0.864
CYP2c19-sub 0.064
CYP2c9-inh 0.691
CYP2c9-sub 0.959
CYP2d6-inh 0.938
CYP2d6-sub 0.909
CYP3a4-inh 0.824
CYP3a4-sub 0.189
Excretion
CL 14.277
T12 0.912
Toxicity
hERG 0.065
Ames 0.069
ROA 0.074
SkinSen 0.951
Carcinogencity 0.049
EI 0.974
Respiratory 0.156
NR-Aromatase 0.116
Antiviral Prediction
Antiviral No
Prediction 0.753982
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.