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 Enterolactone


Physiochemical Properties
Molecular Weight 298.338 nRot 4
Heavy Atom Molecular Weight 280.194 nRig 18
Exact Molecular Weight 298.121 nRing 3
Solubility: LogS -3.201 nHRing 1
Solubility: LogP 3.19 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 45.2703
nHD 2 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.852
Synth 3.117
Natural Product Likeliness 1.471
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.738
Distribution
MDCK 0.0000182
BBB 0.051
PPB 0.901193
VDSS 1.397
Metabolism
FU 0.151067
CYP1A2-inh 0.942
CYP1A2-sub 0.18
CYP2c19-inh 0.952
CYP2c19-sub 0.103
CYP2c9-inh 0.827
CYP2c9-sub 0.889
CYP2d6-inh 0.945
CYP2d6-sub 0.867
CYP3a4-inh 0.813
CYP3a4-sub 0.322
Excretion
CL 18.301
T12 0.916
Toxicity
hERG 0.233
Ames 0.035
ROA 0.128
SkinSen 0.942
Carcinogencity 0.295
EI 0.89
Respiratory 0.053
NR-Aromatase 0.128
Antiviral Prediction
Antiviral No
Prediction 0.647907
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.