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 Purpureagitosid


Physiochemical Properties
Molecular Weight 1231.34 nRot 18
Heavy Atom Molecular Weight 1136.59 nRig 54
Exact Molecular Weight 1230.59 nRing 10
Solubility: LogS -0.227 nHRing 6
Solubility: LogP -2.543 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 179 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 29 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 94 No. of Saturated Hetero Cycles 6
No. of Carbon atom 56 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 29 No. of Arom Bond 0
nHA 29 APOL 179.457
nHD 18 BPOL 113.397
Medicinal Chemistry Properties
QED 0.057
Synth 7.348
Natural Product Likeliness 1.807
NR-PPAR-gamma 0.155
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.611
Pgp-sub 0.322
HIA 1
CACO-2 -6.372
Distribution
MDCK 0.00301106
BBB 0.246
PPB 0.172969
VDSS -0.61
Metabolism
FU 0.196203
CYP1A2-inh 0
CYP1A2-sub 0.005
CYP2c19-inh 0
CYP2c19-sub 0.035
CYP2c9-inh 0
CYP2c9-sub 0.02
CYP2d6-inh 0
CYP2d6-sub 0.033
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL -0.063
T12 0.094
Toxicity
hERG 0.096
Ames 0.053
ROA 0.492
SkinSen 0.004
Carcinogencity 0.038
EI 0.001
Respiratory 0.015
NR-Aromatase 0.715
Antiviral Prediction
Antiviral Yes
Prediction 0.85439
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.