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 O-Acetylquinovic acid


Physiochemical Properties
Molecular Weight 528.73 nRot 3
Heavy Atom Molecular Weight 480.346 nRig 29
Exact Molecular Weight 528.345 nRing 5
Solubility: LogS -4.142 nHRing 0
Solubility: LogP 5.435 No. of Aliphatic Rings 5
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 4 APOL 90.2581
nHD 2 BPOL 52.4939
Medicinal Chemistry Properties
QED 0.311
Synth 4.901
Natural Product Likeliness 2.919
NR-PPAR-gamma 0.5
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.008
CACO-2 -5.637
Distribution
MDCK 0.0000143
BBB 0.093
PPB 0.95359
VDSS 0.511
Metabolism
FU 0.0302772
CYP1A2-inh 0.005
CYP1A2-sub 0.19
CYP2c19-inh 0.007
CYP2c19-sub 0.825
CYP2c9-inh 0.142
CYP2c9-sub 0.868
CYP2d6-inh 0.003
CYP2d6-sub 0.105
CYP3a4-inh 0.116
CYP3a4-sub 0.249
Excretion
CL 1.537
T12 0.111
Toxicity
hERG 0.001
Ames 0.007
ROA 0.108
SkinSen 0.026
Carcinogencity 0.051
EI 0.671
Respiratory 0.971
NR-Aromatase 0.341
Antiviral Prediction
Antiviral Yes
Prediction 0.744416
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.