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 malonic acid


Physiochemical Properties
Molecular Weight 104.061 nRot 2
Heavy Atom Molecular Weight 100.029 nRig 2
Exact Molecular Weight 104.011 nRing 0
Solubility: LogS 0.548 nHRing 0
Solubility: LogP -0.679 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 4 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 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 10.8852
nHD 2 BPOL 5.74883
Medicinal Chemistry Properties
QED 0.465
Synth 2.052
Natural Product Likeliness 0.84
NR-PPAR-gamma 0.808
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.005
HIA 0.015
CACO-2 -5.857
Distribution
MDCK 0.00275623
BBB 0.223
PPB 0.182089
VDSS 0.244
Metabolism
FU 0.656912
CYP1A2-inh 0.005
CYP1A2-sub 0.043
CYP2c19-inh 0.029
CYP2c19-sub 0.048
CYP2c9-inh 0.007
CYP2c9-sub 0.939
CYP2d6-inh 0.014
CYP2d6-sub 0.115
CYP3a4-inh 0.01
CYP3a4-sub 0.01
Excretion
CL 4.386
T12 0.849
Toxicity
hERG 0.008
Ames 0.028
ROA 0.035
SkinSen 0.686
Carcinogencity 0.092
EI 0.994
Respiratory 0.571
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.940667
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.