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 Egonol


Physiochemical Properties
Molecular Weight 326.348 nRot 5
Heavy Atom Molecular Weight 308.204 nRig 20
Exact Molecular Weight 326.115 nRing 4
Solubility: LogS -6.195 nHRing 2
Solubility: LogP 4.085 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 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 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 5 No. of Arom Bond 16
nHA 5 APOL 47.7423
nHD 1 BPOL 25.0017
Medicinal Chemistry Properties
QED 0.773
Synth 2.355
Natural Product Likeliness 0.688
NR-PPAR-gamma 0.016
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.79
Distribution
MDCK 0.0000332
BBB 0.559
PPB 0.984087
VDSS 0.816
Metabolism
FU 0.0307919
CYP1A2-inh 0.992
CYP1A2-sub 0.381
CYP2c19-inh 0.968
CYP2c19-sub 0.08
CYP2c9-inh 0.821
CYP2c9-sub 0.915
CYP2d6-inh 0.972
CYP2d6-sub 0.924
CYP3a4-inh 0.953
CYP3a4-sub 0.19
Excretion
CL 12.776
T12 0.298
Toxicity
hERG 0.034
Ames 0.144
ROA 0.054
SkinSen 0.292
Carcinogencity 0.931
EI 0.017
Respiratory 0.304
NR-Aromatase 0.725
Antiviral Prediction
Antiviral Yes
Prediction 0.824606
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.