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 Furanodienone


Physiochemical Properties
Molecular Weight 230.307 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 15
Exact Molecular Weight 230.131 nRing 2
Solubility: LogS -4.488 nHRing 1
Solubility: LogP 3.685 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 2 APOL 38.6563
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.63
Synth 3.76
Natural Product Likeliness 2.588
NR-PPAR-gamma 0.312
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.824
Pgp-sub 0.007
HIA 0.009
CACO-2 -4.639
Distribution
MDCK 0.0000234
BBB 0.022
PPB 0.953046
VDSS 3.308
Metabolism
FU 0.0259094
CYP1A2-inh 0.954
CYP1A2-sub 0.715
CYP2c19-inh 0.926
CYP2c19-sub 0.438
CYP2c9-inh 0.82
CYP2c9-sub 0.64
CYP2d6-inh 0.746
CYP2d6-sub 0.752
CYP3a4-inh 0.709
CYP3a4-sub 0.216
Excretion
CL 9.158
T12 0.515
Toxicity
hERG 0.017
Ames 0.026
ROA 0.252
SkinSen 0.791
Carcinogencity 0.89
EI 0.078
Respiratory 0.977
NR-Aromatase 0.391
Antiviral Prediction
Antiviral Yes
Prediction 0.759525
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.