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 PUNICACORTEIN-B


Physiochemical Properties
Molecular Weight 634.455 nRot 5
Heavy Atom Molecular Weight 612.279 nRig 31
Exact Molecular Weight 634.081 nRing 6
Solubility: LogS -2.708 nHRing 3
Solubility: LogP 0.102 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 74.1954
nHD 12 BPOL 29.8826
Medicinal Chemistry Properties
QED 0.095
Synth 6.267
Natural Product Likeliness 1.702
NR-PPAR-gamma 0.212
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.041
Pgp-sub 0.014
HIA 0.996
CACO-2 -6.942
Distribution
MDCK 0.00000542
BBB 0.003
PPB 0.887836
VDSS 0.604
Metabolism
FU 0.235395
CYP1A2-inh 0.039
CYP1A2-sub 0.008
CYP2c19-inh 0.005
CYP2c19-sub 0.03
CYP2c9-inh 0.045
CYP2c9-sub 0.035
CYP2d6-inh 0.001
CYP2d6-sub 0.091
CYP3a4-inh 0.006
CYP3a4-sub 0.002
Excretion
CL 6.474
T12 0.965
Toxicity
hERG 0.037
Ames 0.081
ROA 0
SkinSen 0.88
Carcinogencity 0.005
EI 0.816
Respiratory 0.004
NR-Aromatase 0.048
Antiviral Prediction
Antiviral Yes
Prediction 0.619171
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.