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 avenacoside b2


Physiochemical Properties
Molecular Weight 1225.33 nRot 15
Heavy Atom Molecular Weight 1132.6 nRig 59
Exact Molecular Weight 1224.58 nRing 11
Solubility: LogS -2.743 nHRing 7
Solubility: LogP -0.255 No. of Aliphatic Rings 11
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 177 No. of Aliphatic Hetero Cycles 7
No. of Heavy Atom 85 No. of Aromatic Carbocycles 0
nHetero 28 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 92 No. of Saturated Hetero Cycles 7
No. of Carbon atom 57 No. of Saturated Rings 10
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 28 No. of Arom Bond 0
nHA 28 APOL 178.991
nHD 16 BPOL 113.127
Medicinal Chemistry Properties
QED 0.068
Synth 7.775
Natural Product Likeliness 1.89
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.998
HIA 1
CACO-2 -6.668
Distribution
MDCK 0.000887031
BBB 0.221
PPB 0.446176
VDSS -0.416
Metabolism
FU 0.248467
CYP1A2-inh 0
CYP1A2-sub 0.426
CYP2c19-inh 0.001
CYP2c19-sub 0.069
CYP2c9-inh 0
CYP2c9-sub 0
CYP2d6-inh 0
CYP2d6-sub 0.02
CYP3a4-inh 0.026
CYP3a4-sub 0.001
Excretion
CL -0.211
T12 0.863
Toxicity
hERG 0.66
Ames 0.052
ROA 0.056
SkinSen 0.935
Carcinogencity 0.116
EI 0.005
Respiratory 0.975
NR-Aromatase 0.632
Antiviral Prediction
Antiviral Yes
Prediction 0.873228
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.