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 Palustrine


Physiochemical Properties
Molecular Weight 309.454 nRot 2
Heavy Atom Molecular Weight 278.206 nRig 19
Exact Molecular Weight 309.242 nRing 2
Solubility: LogS -0.781 nHRing 2
Solubility: LogP 0.553 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 53.9646
nHD 3 BPOL 34.8174
Medicinal Chemistry Properties
QED 0.667
Synth 4.633
Natural Product Likeliness 1.403
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.996
HIA 0.576
CACO-2 -5.32
Distribution
MDCK 0.00000435
BBB 0.784
PPB 0.21269
VDSS 0.996
Metabolism
FU 0.798856
CYP1A2-inh 0.008
CYP1A2-sub 0.069
CYP2c19-inh 0.03
CYP2c19-sub 0.16
CYP2c9-inh 0.001
CYP2c9-sub 0.054
CYP2d6-inh 0.421
CYP2d6-sub 0.482
CYP3a4-inh 0.012
CYP3a4-sub 0.562
Excretion
CL 9.991
T12 0.486
Toxicity
hERG 0.027
Ames 0.085
ROA 0.067
SkinSen 0.843
Carcinogencity 0.073
EI 0.014
Respiratory 0.949
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.827425
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.