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 QUISQUALIC-ACID


Physiochemical Properties
Molecular Weight 189.127 nRot 3
Heavy Atom Molecular Weight 182.071 nRig 8
Exact Molecular Weight 189.039 nRing 1
Solubility: LogS -1.461 nHRing 1
Solubility: LogP -2.802 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 5 No. of Arom Bond 5
nHA 6 APOL 20.3276
nHD 3 BPOL 11.9324
Medicinal Chemistry Properties
QED 0.483
Synth 3.579
Natural Product Likeliness 0.361
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.073
HIA 0.046
CACO-2 -6.037
Distribution
MDCK 0.00842001
BBB 0.316
PPB 0.0804963
VDSS 0.33
Metabolism
FU 0.813739
CYP1A2-inh 0.008
CYP1A2-sub 0.06
CYP2c19-inh 0.048
CYP2c19-sub 0.041
CYP2c9-inh 0.018
CYP2c9-sub 0.046
CYP2d6-inh 0.018
CYP2d6-sub 0.084
CYP3a4-inh 0.007
CYP3a4-sub 0.018
Excretion
CL 5.638
T12 0.914
Toxicity
hERG 0.005
Ames 0.026
ROA 0.016
SkinSen 0.445
Carcinogencity 0.15
EI 0.046
Respiratory 0.042
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.839393
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.