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 PANICULATIN


Physiochemical Properties
Molecular Weight 594.522 nRot 5
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -2.779 nHRing 3
Solubility: LogP -1.806 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
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 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 11 BPOL 36.1722
Medicinal Chemistry Properties
QED 0.147
Synth 4.854
Natural Product Likeliness 1.517
NR-PPAR-gamma 0.908
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.963
HIA 0.988
CACO-2 -6.398
Distribution
MDCK 0.0000708
BBB 0.264
PPB 0.772609
VDSS 0.866
Metabolism
FU 0.176312
CYP1A2-inh 0.004
CYP1A2-sub 0.01
CYP2c19-inh 0.003
CYP2c19-sub 0.054
CYP2c9-inh 0
CYP2c9-sub 0.266
CYP2d6-inh 0.001
CYP2d6-sub 0.125
CYP3a4-inh 0.004
CYP3a4-sub 0.001
Excretion
CL 1.267
T12 0.297
Toxicity
hERG 0.036
Ames 0.339
ROA 0.47
SkinSen 0.035
Carcinogencity 0.033
EI 0.003
Respiratory 0.008
NR-Aromatase 0.907
Antiviral Prediction
Antiviral Yes
Prediction 0.793854
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.