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 Quercetin-3


Physiochemical Properties
Molecular Weight 548.409 nRot 7
Heavy Atom Molecular Weight 528.249 nRig 26
Exact Molecular Weight 548.081 nRing 4
Solubility: LogS -4.068 nHRing 2
Solubility: LogP 0.208 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 39 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 65.4459
nHD 6 BPOL 31.3481
Medicinal Chemistry Properties
QED 0.105
Synth 4.208
Natural Product Likeliness 1.997
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.82
HIA 0.796
CACO-2 -6.447
Distribution
MDCK 0.0000118
BBB 0.016
PPB 0.839032
VDSS 0.543
Metabolism
FU 0.169743
CYP1A2-inh 0.034
CYP1A2-sub 0.017
CYP2c19-inh 0.018
CYP2c19-sub 0.037
CYP2c9-inh 0.01
CYP2c9-sub 0.384
CYP2d6-inh 0.011
CYP2d6-sub 0.127
CYP3a4-inh 0.055
CYP3a4-sub 0.004
Excretion
CL 4.673
T12 0.962
Toxicity
hERG 0.043
Ames 0.798
ROA 0.047
SkinSen 0.153
Carcinogencity 0.091
EI 0.099
Respiratory 0.026
NR-Aromatase 0.242
Antiviral Prediction
Antiviral Yes
Prediction 0.741746
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.