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 Isotussilagine


Physiochemical Properties
Molecular Weight 199.25 nRot 1
Heavy Atom Molecular Weight 182.114 nRig 10
Exact Molecular Weight 199.121 nRing 2
Solubility: LogS -1.013 nHRing 2
Solubility: LogP 0.549 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 2
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 31.5415
nHD 1 BPOL 21.3685
Medicinal Chemistry Properties
QED 0.604
Synth 3.79
Natural Product Likeliness 1.454
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.443
HIA 0.012
CACO-2 -4.547
Distribution
MDCK 0.000152953
BBB 0.582
PPB 0.136657
VDSS 1.058
Metabolism
FU 0.835048
CYP1A2-inh 0.021
CYP1A2-sub 0.105
CYP2c19-inh 0.027
CYP2c19-sub 0.879
CYP2c9-inh 0.002
CYP2c9-sub 0.13
CYP2d6-inh 0.022
CYP2d6-sub 0.726
CYP3a4-inh 0.004
CYP3a4-sub 0.269
Excretion
CL 6.496
T12 0.603
Toxicity
hERG 0.012
Ames 0.017
ROA 0.022
SkinSen 0.219
Carcinogencity 0.095
EI 0.537
Respiratory 0.43
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.876904
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.