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 catunaroside G


Physiochemical Properties
Molecular Weight 943.134 nRot 8
Heavy Atom Molecular Weight 864.51 nRig 45
Exact Molecular Weight 942.519 nRing 8
Solubility: LogS -3.563 nHRing 3
Solubility: LogP 2.87 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 144 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 66 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 48 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 146.606
nHD 11 BPOL 89.5341
Medicinal Chemistry Properties
QED 0.088
Synth 6.341
Natural Product Likeliness 2.455
NR-PPAR-gamma 0.155
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.978
Pgp-sub 0.018
HIA 0.951
CACO-2 -5.887
Distribution
MDCK 0.0000987
BBB 0.022
PPB 0.792561
VDSS 0.227
Metabolism
FU 0.121864
CYP1A2-inh 0.001
CYP1A2-sub 0.091
CYP2c19-inh 0.001
CYP2c19-sub 0.345
CYP2c9-inh 0
CYP2c9-sub 0.011
CYP2d6-inh 0.003
CYP2d6-sub 0.061
CYP3a4-inh 0.057
CYP3a4-sub 0.024
Excretion
CL 0.645
T12 0.634
Toxicity
hERG 0.048
Ames 0.086
ROA 0.11
SkinSen 0.032
Carcinogencity 0.013
EI 0.007
Respiratory 0.697
NR-Aromatase 0.776
Antiviral Prediction
Antiviral Yes
Prediction 0.840237
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.