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 COSMOSIDE


Physiochemical Properties
Molecular Weight 432.381 nRot 4
Heavy Atom Molecular Weight 412.221 nRig 24
Exact Molecular Weight 432.106 nRing 4
Solubility: LogS -3.714 nHRing 2
Solubility: LogP 1.084 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 10 APOL 56.4259
nHD 6 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.331
Synth 3.847
Natural Product Likeliness 1.926
NR-PPAR-gamma 0.852
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.836
HIA 0.806
CACO-2 -5.881
Distribution
MDCK 0.0000393
BBB 0.128
PPB 0.868145
VDSS 0.952
Metabolism
FU 0.11636
CYP1A2-inh 0.081
CYP1A2-sub 0.059
CYP2c19-inh 0.017
CYP2c19-sub 0.061
CYP2c9-inh 0.011
CYP2c9-sub 0.504
CYP2d6-inh 0.057
CYP2d6-sub 0.221
CYP3a4-inh 0.038
CYP3a4-sub 0.028
Excretion
CL 2.91
T12 0.462
Toxicity
hERG 0.057
Ames 0.681
ROA 0.033
SkinSen 0.144
Carcinogencity 0.578
EI 0.016
Respiratory 0.075
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.863245
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.