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 Liensinine


Physiochemical Properties
Molecular Weight 610.751 nRot 9
Heavy Atom Molecular Weight 568.415 nRig 34
Exact Molecular Weight 610.304 nRing 6
Solubility: LogS -2.956 nHRing 2
Solubility: LogP 4.467 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 87 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 96.8073
nHD 2 BPOL 52.4987
Medicinal Chemistry Properties
QED 0.224
Synth 3.654
Natural Product Likeliness 0.674
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.011
HIA 0.005
CACO-2 -5.598
Distribution
MDCK 0.0000164
BBB 0.174
PPB 0.886885
VDSS 1.345
Metabolism
FU 0.0734744
CYP1A2-inh 0.057
CYP1A2-sub 0.97
CYP2c19-inh 0.059
CYP2c19-sub 0.964
CYP2c9-inh 0.017
CYP2c9-sub 0.614
CYP2d6-inh 0.032
CYP2d6-sub 0.967
CYP3a4-inh 0.057
CYP3a4-sub 0.952
Excretion
CL 12.244
T12 0.712
Toxicity
hERG 0.948
Ames 0.082
ROA 0.195
SkinSen 0.903
Carcinogencity 0.035
EI 0.004
Respiratory 0.442
NR-Aromatase 0.474
Antiviral Prediction
Antiviral Yes
Prediction 0.844295
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.