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 Papyriogenin C


Physiochemical Properties
Molecular Weight 468.678 nRot 1
Heavy Atom Molecular Weight 424.326 nRig 28
Exact Molecular Weight 468.324 nRing 5
Solubility: LogS -4.678 nHRing 0
Solubility: LogP 4.763 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 82.6469
nHD 2 BPOL 45.8771
Medicinal Chemistry Properties
QED 0.471
Synth 4.961
Natural Product Likeliness 3.032
NR-PPAR-gamma 0.479
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.097
Pgp-sub 0.001
HIA 0.025
CACO-2 -5.402
Distribution
MDCK 0.0000258
BBB 0.106
PPB 0.916116
VDSS 0.687
Metabolism
FU 0.0663868
CYP1A2-inh 0.004
CYP1A2-sub 0.356
CYP2c19-inh 0.026
CYP2c19-sub 0.925
CYP2c9-inh 0.217
CYP2c9-sub 0.73
CYP2d6-inh 0.004
CYP2d6-sub 0.122
CYP3a4-inh 0.396
CYP3a4-sub 0.777
Excretion
CL 1.573
T12 0.295
Toxicity
hERG 0.013
Ames 0.041
ROA 0.255
SkinSen 0.03
Carcinogencity 0.029
EI 0.112
Respiratory 0.979
NR-Aromatase 0.769
Antiviral Prediction
Antiviral Yes
Prediction 0.708704
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.