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 2-Methylthiolane


Physiochemical Properties
Molecular Weight 102.202 nRot 0
Heavy Atom Molecular Weight 92.122 nRig 5
Exact Molecular Weight 102.05 nRing 1
Solubility: LogS -2.076 nHRing 1
Solubility: LogP 2.118 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 1 APOL 17.9179
nHD 0 BPOL 12.4921
Medicinal Chemistry Properties
QED 0.45
Synth 3.691
Natural Product Likeliness -0.005
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.265
Distribution
MDCK 0.0000188
BBB 0.971
PPB 0.690018
VDSS 1.461
Metabolism
FU 0.34794
CYP1A2-inh 0.894
CYP1A2-sub 0.866
CYP2c19-inh 0.082
CYP2c19-sub 0.841
CYP2c9-inh 0.022
CYP2c9-sub 0.7
CYP2d6-inh 0.008
CYP2d6-sub 0.867
CYP3a4-inh 0.008
CYP3a4-sub 0.246
Excretion
CL 11.195
T12 0.757
Toxicity
hERG 0.015
Ames 0.14
ROA 0.114
SkinSen 0.864
Carcinogencity 0.894
EI 0.99
Respiratory 0.244
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.947276
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.