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 Saccharin


Physiochemical Properties
Molecular Weight 183.188 nRot 0
Heavy Atom Molecular Weight 178.148 nRig 13
Exact Molecular Weight 182.999 nRing 2
Solubility: LogS -2.117 nHRing 1
Solubility: LogP 0.567 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 21.43
nHD 1 BPOL 13.11
Medicinal Chemistry Properties
QED 0.621
Synth 2.435
Natural Product Likeliness -0.976
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.005
CACO-2 -5.065
Distribution
MDCK 0.0000485
BBB 0.081
PPB 0.609415
VDSS 0.285
Metabolism
FU 0.294008
CYP1A2-inh 0.021
CYP1A2-sub 0.083
CYP2c19-inh 0.017
CYP2c19-sub 0.686
CYP2c9-inh 0.024
CYP2c9-sub 0.764
CYP2d6-inh 0.002
CYP2d6-sub 0.094
CYP3a4-inh 0.008
CYP3a4-sub 0.669
Excretion
CL 0.395
T12 0.49
Toxicity
hERG 0.013
Ames 0.005
ROA 0.074
SkinSen 0.119
Carcinogencity 0.025
EI 0.024
Respiratory 0.008
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.805679
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.