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 Compositin


Physiochemical Properties
Molecular Weight 592.773 nRot 5
Heavy Atom Molecular Weight 544.389 nRig 32
Exact Molecular Weight 592.34 nRing 6
Solubility: LogS -5.127 nHRing 2
Solubility: LogP 4.629 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 91 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 7 No. of Arom Bond 5
nHA 7 APOL 97.7401
nHD 1 BPOL 56.8339
Medicinal Chemistry Properties
QED 0.232
Synth 5.66
Natural Product Likeliness 3.361
NR-PPAR-gamma 0.719
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.005
HIA 0.022
CACO-2 -4.903
Distribution
MDCK 0.0000104
BBB 0.646
PPB 0.973686
VDSS 2.807
Metabolism
FU 0.0513665
CYP1A2-inh 0.011
CYP1A2-sub 0.547
CYP2c19-inh 0.313
CYP2c19-sub 0.835
CYP2c9-inh 0.474
CYP2c9-sub 0.078
CYP2d6-inh 0.687
CYP2d6-sub 0.109
CYP3a4-inh 0.83
CYP3a4-sub 0.682
Excretion
CL 13.473
T12 0.016
Toxicity
hERG 0.004
Ames 0.018
ROA 0.884
SkinSen 0.018
Carcinogencity 0.037
EI 0.209
Respiratory 0.977
NR-Aromatase 0.895
Antiviral Prediction
Antiviral Yes
Prediction 0.864663
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.