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 Melampomagnolide A


Physiochemical Properties
Molecular Weight 264.321 nRot 1
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 264.136 nRing 3
Solubility: LogS -2.501 nHRing 2
Solubility: LogP 1.389 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 39 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 41.5939
nHD 1 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.339
Synth 4.874
Natural Product Likeliness 3.787
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.01
HIA 0.021
CACO-2 -4.664
Distribution
MDCK 0.0000149
BBB 0.81
PPB 0.598222
VDSS 1.621
Metabolism
FU 0.308423
CYP1A2-inh 0.195
CYP1A2-sub 0.6
CYP2c19-inh 0.106
CYP2c19-sub 0.61
CYP2c9-inh 0.113
CYP2c9-sub 0.092
CYP2d6-inh 0.014
CYP2d6-sub 0.518
CYP3a4-inh 0.218
CYP3a4-sub 0.23
Excretion
CL 9.254
T12 0.806
Toxicity
hERG 0.032
Ames 0.733
ROA 0.911
SkinSen 0.858
Carcinogencity 0.653
EI 0.723
Respiratory 0.962
NR-Aromatase 0.503
Antiviral Prediction
Antiviral Yes
Prediction 0.822176
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.