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 OXALOACETIC-ACID


Physiochemical Properties
Molecular Weight 132.071 nRot 3
Heavy Atom Molecular Weight 128.039 nRig 3
Exact Molecular Weight 132.006 nRing 0
Solubility: LogS -0.048 nHRing 0
Solubility: LogP -1.021 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 3 APOL 13.3572
nHD 2 BPOL 6.61683
Medicinal Chemistry Properties
QED 0.384
Synth 2.298
Natural Product Likeliness 1.088
NR-PPAR-gamma 0.356
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.003
HIA 0.162
CACO-2 -5.899
Distribution
MDCK 0.00136346
BBB 0.113
PPB 0.270013
VDSS 0.304
Metabolism
FU 0.592558
CYP1A2-inh 0.006
CYP1A2-sub 0.035
CYP2c19-inh 0.036
CYP2c19-sub 0.04
CYP2c9-inh 0.037
CYP2c9-sub 0.816
CYP2d6-inh 0.019
CYP2d6-sub 0.116
CYP3a4-inh 0.016
CYP3a4-sub 0.014
Excretion
CL 3.297
T12 0.91
Toxicity
hERG 0.027
Ames 0.033
ROA 0.017
SkinSen 0.773
Carcinogencity 0.021
EI 0.99
Respiratory 0.786
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.957667
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.