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 Parthenolide


Physiochemical Properties
Molecular Weight 248.322 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 248.141 nRing 3
Solubility: LogS -3.605 nHRing 2
Solubility: LogP 2.511 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 38 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 40.7919
nHD 0 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.286
Synth 4.723
Natural Product Likeliness 3.928
NR-PPAR-gamma 0.809
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.001
HIA 0.026
CACO-2 -4.605
Distribution
MDCK 0.0000286
BBB 0.49
PPB 0.853068
VDSS 1.361
Metabolism
FU 0.10416
CYP1A2-inh 0.338
CYP1A2-sub 0.602
CYP2c19-inh 0.199
CYP2c19-sub 0.552
CYP2c9-inh 0.144
CYP2c9-sub 0.093
CYP2d6-inh 0.08
CYP2d6-sub 0.439
CYP3a4-inh 0.199
CYP3a4-sub 0.254
Excretion
CL 9.327
T12 0.653
Toxicity
hERG 0.034
Ames 0.242
ROA 0.851
SkinSen 0.774
Carcinogencity 0.789
EI 0.968
Respiratory 0.977
NR-Aromatase 0.038
Antiviral Prediction
Antiviral Yes
Prediction 0.912908
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.