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 BETA-IONONE EPOXIDE


Physiochemical Properties
Molecular Weight 208.301 nRot 2
Heavy Atom Molecular Weight 188.141 nRig 10
Exact Molecular Weight 208.146 nRing 2
Solubility: LogS -2.798 nHRing 1
Solubility: LogP 2.591 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 36.6499
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.516
Synth 3.979
Natural Product Likeliness 2.947
NR-PPAR-gamma 0.06
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 0
HIA 0.007
CACO-2 -4.546
Distribution
MDCK 0.0000242
BBB 0.093
PPB 0.870124
VDSS 2.117
Metabolism
FU 0.171549
CYP1A2-inh 0.05
CYP1A2-sub 0.953
CYP2c19-inh 0.265
CYP2c19-sub 0.872
CYP2c9-inh 0.215
CYP2c9-sub 0.056
CYP2d6-inh 0.009
CYP2d6-sub 0.13
CYP3a4-inh 0.057
CYP3a4-sub 0.918
Excretion
CL 8.712
T12 0.579
Toxicity
hERG 0.028
Ames 0.109
ROA 0.131
SkinSen 0.824
Carcinogencity 0.941
EI 0.974
Respiratory 0.966
NR-Aromatase 0.383
Antiviral Prediction
Antiviral Yes
Prediction 0.748026
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.