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 Isosandwicine


Physiochemical Properties
Molecular Weight 326.44 nRot 1
Heavy Atom Molecular Weight 300.232 nRig 24
Exact Molecular Weight 326.199 nRing 7
Solubility: LogS -3.665 nHRing 5
Solubility: LogP 2.583 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 4
No. of Carbon atom 20 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 54.5406
nHD 2 BPOL 29.5034
Medicinal Chemistry Properties
QED 0.822
Synth 6.381
Natural Product Likeliness 2.375
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.999
HIA 0.947
CACO-2 -5.041
Distribution
MDCK 0.0000436
BBB 0.407
PPB 0.688796
VDSS 2.784
Metabolism
FU 0.333399
CYP1A2-inh 0.095
CYP1A2-sub 0.092
CYP2c19-inh 0.038
CYP2c19-sub 0.733
CYP2c9-inh 0.039
CYP2c9-sub 0.166
CYP2d6-inh 0.024
CYP2d6-sub 0.838
CYP3a4-inh 0.143
CYP3a4-sub 0.754
Excretion
CL 11.903
T12 0.248
Toxicity
hERG 0.135
Ames 0.085
ROA 0.888
SkinSen 0.222
Carcinogencity 0.423
EI 0.01
Respiratory 0.949
NR-Aromatase 0.002
Antiviral Prediction
Antiviral Yes
Prediction 0.679802
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.