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 SALICIN


Physiochemical Properties
Molecular Weight 286.28 nRot 4
Heavy Atom Molecular Weight 268.136 nRig 12
Exact Molecular Weight 286.105 nRing 2
Solubility: LogS -0.668 nHRing 1
Solubility: LogP -0.529 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 39.3263
nHD 5 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.45
Synth 3.407
Natural Product Likeliness 1.662
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.012
HIA 0.513
CACO-2 -5.654
Distribution
MDCK 0.0000901
BBB 0.372
PPB 0.295547
VDSS 0.372
Metabolism
FU 0.511665
CYP1A2-inh 0.061
CYP1A2-sub 0.047
CYP2c19-inh 0.014
CYP2c19-sub 0.275
CYP2c9-inh 0.001
CYP2c9-sub 0.087
CYP2d6-inh 0.011
CYP2d6-sub 0.222
CYP3a4-inh 0.003
CYP3a4-sub 0.047
Excretion
CL 1.668
T12 0.914
Toxicity
hERG 0.083
Ames 0.232
ROA 0.045
SkinSen 0.316
Carcinogencity 0.11
EI 0.618
Respiratory 0.015
NR-Aromatase 0.019
Antiviral Prediction
Antiviral Yes
Prediction 0.831926
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.