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 Pungiolide D


Physiochemical Properties
Molecular Weight 508.611 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 33
Exact Molecular Weight 508.246 nRing 5
Solubility: LogS -4.731 nHRing 2
Solubility: LogP 1.881 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 79.7186
nHD 1 BPOL 43.0595
Medicinal Chemistry Properties
QED 0.456
Synth 6.259
Natural Product Likeliness 2.399
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.88
CACO-2 -4.872
Distribution
MDCK 0.00000814
BBB 0.979
PPB 0.918801
VDSS 1.252
Metabolism
FU 0.0329485
CYP1A2-inh 0.007
CYP1A2-sub 0.157
CYP2c19-inh 0.294
CYP2c19-sub 0.853
CYP2c9-inh 0.362
CYP2c9-sub 0.263
CYP2d6-inh 0.025
CYP2d6-sub 0.283
CYP3a4-inh 0.888
CYP3a4-sub 0.826
Excretion
CL 10.684
T12 0.08
Toxicity
hERG 0.395
Ames 0.006
ROA 0.529
SkinSen 0.367
Carcinogencity 0.844
EI 0.009
Respiratory 0.955
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.787791
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.