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 QUINOA-SAPONIN-7


Physiochemical Properties
Molecular Weight 1075.25 nRot 11
Heavy Atom Molecular Weight 988.561 nRig 51
Exact Molecular Weight 1074.56 nRing 9
Solubility: LogS -2.383 nHRing 4
Solubility: LogP 0.616 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 161 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 75 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 4
No. of Carbon atom 53 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 163.498
nHD 13 BPOL 101.032
Medicinal Chemistry Properties
QED 0.064
Synth 6.71
Natural Product Likeliness 2.162
NR-PPAR-gamma 0.737
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.893
Pgp-sub 0.013
HIA 0.998
CACO-2 -6.03
Distribution
MDCK 0.00033264
BBB 0.131
PPB 0.744575
VDSS -0.093
Metabolism
FU 0.146676
CYP1A2-inh 0
CYP1A2-sub 0.037
CYP2c19-inh 0
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0.05
CYP2d6-inh 0
CYP2d6-sub 0.08
CYP3a4-inh 0.012
CYP3a4-sub 0.006
Excretion
CL 0.426
T12 0.012
Toxicity
hERG 0.001
Ames 0.084
ROA 0.229
SkinSen 0
Carcinogencity 0.014
EI 0.001
Respiratory 0.019
NR-Aromatase 0.789
Antiviral Prediction
Antiviral Yes
Prediction 0.852187
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.