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 Palasitrin


Physiochemical Properties
Molecular Weight 594.522 nRot 7
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.154 nHRing 3
Solubility: LogP -1.368 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 77.1238
nHD 9 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.149
Synth 4.635
Natural Product Likeliness 1.045
NR-PPAR-gamma 0.076
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.993
HIA 0.975
CACO-2 -6.239
Distribution
MDCK 0.000119801
BBB 0.513
PPB 0.78177
VDSS 0.512
Metabolism
FU 0.11434
CYP1A2-inh 0.025
CYP1A2-sub 0.01
CYP2c19-inh 0.006
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0.111
CYP2d6-inh 0.004
CYP2d6-sub 0.162
CYP3a4-inh 0.009
CYP3a4-sub 0.01
Excretion
CL 1.338
T12 0.349
Toxicity
hERG 0.025
Ames 0.664
ROA 0.093
SkinSen 0.03
Carcinogencity 0.9
EI 0.007
Respiratory 0.007
NR-Aromatase 0.725
Antiviral Prediction
Antiviral Yes
Prediction 0.850699
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.