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 BETACYANIN


Physiochemical Properties
Molecular Weight 550.473 nRot 7
Heavy Atom Molecular Weight 524.265 nRig 27
Exact Molecular Weight 550.143 nRing 4
Solubility: LogS -0.504 nHRing 3
Solubility: LogP -1.969 No. of Aliphatic Rings 3
Acid Count 3 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 39 No. of Aromatic Carbocycles 1
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 13 No. of Arom Bond 6
nHA 12 APOL 70.0426
nHD 8 BPOL 35.3074
Medicinal Chemistry Properties
QED 0.164
Synth 5.497
Natural Product Likeliness 1.877
NR-PPAR-gamma 0.091
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.986
HIA 0.924
CACO-2 -6.841
Distribution
MDCK 0.0000916
BBB 0.157
PPB 0.431797
VDSS 0.384
Metabolism
FU 0.564386
CYP1A2-inh 0.022
CYP1A2-sub 0.007
CYP2c19-inh 0.012
CYP2c19-sub 0.037
CYP2c9-inh 0.016
CYP2c9-sub 0.048
CYP2d6-inh 0.012
CYP2d6-sub 0.069
CYP3a4-inh 0.021
CYP3a4-sub 0.001
Excretion
CL 1.659
T12 0.915
Toxicity
hERG 0.005
Ames 0.062
ROA 0.027
SkinSen 0.883
Carcinogencity 0.741
EI 0.012
Respiratory 0.946
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.796264
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.