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 DIMETHYL TRISULFIDE


Physiochemical Properties
Molecular Weight 126.271 nRot 2
Heavy Atom Molecular Weight 120.223 nRig 0
Exact Molecular Weight 125.963 nRing 0
Solubility: LogS -4.023 nHRing 0
Solubility: LogP 1.031 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 3 APOL 16.0408
nHD 0 BPOL 8.47924
Medicinal Chemistry Properties
QED 0.521
Synth 4.398
Natural Product Likeliness 1.12
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.004
HIA 0.015
CACO-2 -4.558
Distribution
MDCK 0.0000221
BBB 0.531
PPB 0.341075
VDSS 1.063
Metabolism
FU 0.589971
CYP1A2-inh 0.921
CYP1A2-sub 0.92
CYP2c19-inh 0.912
CYP2c19-sub 0.869
CYP2c9-inh 0.718
CYP2c9-sub 0.657
CYP2d6-inh 0.022
CYP2d6-sub 0.671
CYP3a4-inh 0.009
CYP3a4-sub 0.314
Excretion
CL 11.516
T12 0.315
Toxicity
hERG 0.148
Ames 0.211
ROA 0.965
SkinSen 0.95
Carcinogencity 0.229
EI 0.996
Respiratory 0.986
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.99
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.