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 BETA-2-CHACONINE


Physiochemical Properties
Molecular Weight 705.93 nRot 5
Heavy Atom Molecular Weight 642.426 nRig 41
Exact Molecular Weight 705.445 nRing 8
Solubility: LogS -3.87 nHRing 4
Solubility: LogP 3.245 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 113 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 63 No. of Saturated Hetero Cycles 4
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 11 APOL 116.258
nHD 6 BPOL 71.856
Medicinal Chemistry Properties
QED 0.233
Synth 5.783
Natural Product Likeliness 2.397
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.007
HIA 0.863
CACO-2 -5.223
Distribution
MDCK 0.0000762
BBB 0.031
PPB 0.933241
VDSS 0.759
Metabolism
FU 0.0613544
CYP1A2-inh 0
CYP1A2-sub 0.069
CYP2c19-inh 0.002
CYP2c19-sub 0.744
CYP2c9-inh 0
CYP2c9-sub 0.087
CYP2d6-inh 0.016
CYP2d6-sub 0.747
CYP3a4-inh 0.005
CYP3a4-sub 0.659
Excretion
CL 1.231
T12 0.026
Toxicity
hERG 0.022
Ames 0.114
ROA 0.904
SkinSen 0.003
Carcinogencity 0.112
EI 0.002
Respiratory 0.907
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.848384
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.