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 Casuarinin


Physiochemical Properties
Molecular Weight 936.649 nRot 3
Heavy Atom Molecular Weight 908.425 nRig 54
Exact Molecular Weight 936.087 nRing 9
Solubility: LogS -3.519 nHRing 4
Solubility: LogP 1.557 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 95 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 41 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 107.992
nHD 16 BPOL 41.1098
Medicinal Chemistry Properties
QED 0.069
Synth 6.861
Natural Product Likeliness 1.057
NR-PPAR-gamma 0.034
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.313
Pgp-sub 0
HIA 1
CACO-2 -7.226
Distribution
MDCK 0.00000399
BBB 0
PPB 0.891312
VDSS 0.328
Metabolism
FU 0.580747
CYP1A2-inh 0.027
CYP1A2-sub 0.003
CYP2c19-inh 0.005
CYP2c19-sub 0.016
CYP2c9-inh 0.231
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.051
CYP3a4-inh 0.002
CYP3a4-sub 0.002
Excretion
CL 8.412
T12 0.972
Toxicity
hERG 0.016
Ames 0.054
ROA 0
SkinSen 0.947
Carcinogencity 0.002
EI 0.93
Respiratory 0
NR-Aromatase 0.14
Antiviral Prediction
Antiviral Yes
Prediction 0.66608
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.