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-ETHYLFURAN


Physiochemical Properties
Molecular Weight 96.129 nRot 1
Heavy Atom Molecular Weight 88.065 nRig 5
Exact Molecular Weight 96.0575 nRing 1
Solubility: LogS -1.955 nHRing 1
Solubility: LogP 2.241 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 1 No. of Arom Bond 5
nHA 1 APOL 16.1563
nHD 0 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.52
Synth 2.076
Natural Product Likeliness -0.89
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.441
HIA 0.006
CACO-2 -4.238
Distribution
MDCK 0.0000329
BBB 0.745
PPB 0.914197
VDSS 2.668
Metabolism
FU 0.168108
CYP1A2-inh 0.964
CYP1A2-sub 0.887
CYP2c19-inh 0.536
CYP2c19-sub 0.583
CYP2c9-inh 0.126
CYP2c9-sub 0.278
CYP2d6-inh 0.039
CYP2d6-sub 0.464
CYP3a4-inh 0.016
CYP3a4-sub 0.335
Excretion
CL 11.447
T12 0.786
Toxicity
hERG 0.056
Ames 0.068
ROA 0.726
SkinSen 0.187
Carcinogencity 0.732
EI 0.991
Respiratory 0.93
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.935575
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.