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 Aldobionic acid


Physiochemical Properties
Molecular Weight 356.28 nRot 4
Heavy Atom Molecular Weight 336.12 nRig 13
Exact Molecular Weight 356.095 nRing 2
Solubility: LogS 0.017 nHRing 2
Solubility: LogP -3.729 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 24 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 11 APOL 42.9999
nHD 8 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.238
Synth 4.356
Natural Product Likeliness 2.077
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.889
HIA 0.99
CACO-2 -6.522
Distribution
MDCK 0.000360499
BBB 0.493
PPB 0.148735
VDSS 0.298
Metabolism
FU 0.675821
CYP1A2-inh 0.001
CYP1A2-sub 0.011
CYP2c19-inh 0.009
CYP2c19-sub 0.044
CYP2c9-inh 0
CYP2c9-sub 0.356
CYP2d6-inh 0.002
CYP2d6-sub 0.085
CYP3a4-inh 0.004
CYP3a4-sub 0
Excretion
CL 1.297
T12 0.706
Toxicity
hERG 0.037
Ames 0.084
ROA 0.141
SkinSen 0.014
Carcinogencity 0.004
EI 0.008
Respiratory 0.017
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.81887
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.