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 CATHAROSINE


Physiochemical Properties
Molecular Weight 384.476 nRot 2
Heavy Atom Molecular Weight 356.252 nRig 24
Exact Molecular Weight 384.205 nRing 5
Solubility: LogS -3.583 nHRing 3
Solubility: LogP 2.173 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 56 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 6 APOL 60.8182
nHD 2 BPOL 34.1138
Medicinal Chemistry Properties
QED 0.587
Synth 4.859
Natural Product Likeliness 2.241
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.32
Pgp-sub 0.977
HIA 0.833
CACO-2 -5.03
Distribution
MDCK 0.0000377
BBB 0.982
PPB 0.623
VDSS 2.176
Metabolism
FU 0.413583
CYP1A2-inh 0.015
CYP1A2-sub 0.941
CYP2c19-inh 0.045
CYP2c19-sub 0.915
CYP2c9-inh 0.018
CYP2c9-sub 0.137
CYP2d6-inh 0.936
CYP2d6-sub 0.87
CYP3a4-inh 0.234
CYP3a4-sub 0.541
Excretion
CL 2.56
T12 0.046
Toxicity
hERG 0.061
Ames 0.045
ROA 0.989
SkinSen 0.053
Carcinogencity 0.712
EI 0.018
Respiratory 0.979
NR-Aromatase 0.618
Antiviral Prediction
Antiviral Yes
Prediction 0.53684
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.