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 DIOXYMALONIC-ACID


Physiochemical Properties
Molecular Weight 254.333 nRot 8
Heavy Atom Molecular Weight 240.221 nRig 2
Exact Molecular Weight 254.04 nRing 0
Solubility: LogS -2.593 nHRing 0
Solubility: LogP -3.79 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 6 APOL 32.2331
nHD 4 BPOL 19.5609
Medicinal Chemistry Properties
QED 0.328
Synth 3.629
Natural Product Likeliness 0.647
NR-PPAR-gamma 0.085
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.461
HIA 0.015
CACO-2 -6.558
Distribution
MDCK 0.00000271
BBB 0.183
PPB 0.160277
VDSS 0.412
Metabolism
FU 0.804368
CYP1A2-inh 0.005
CYP1A2-sub 0.017
CYP2c19-inh 0.033
CYP2c19-sub 0.042
CYP2c9-inh 0.102
CYP2c9-sub 0.163
CYP2d6-inh 0.018
CYP2d6-sub 0.157
CYP3a4-inh 0.023
CYP3a4-sub 0.01
Excretion
CL 7.201
T12 0.849
Toxicity
hERG 0.029
Ames 0.01
ROA 0.068
SkinSen 0.221
Carcinogencity 0.339
EI 0.081
Respiratory 0.098
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.837218
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.