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 REBAUDIOSIDE-F


Physiochemical Properties
Molecular Weight 936.995 nRot 11
Heavy Atom Molecular Weight 868.451 nRig 45
Exact Molecular Weight 936.42 nRing 8
Solubility: LogS -0.345 nHRing 4
Solubility: LogP -2.511 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 133 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 4
No. of Carbon atom 43 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 134.796
nHD 13 BPOL 82.9741
Medicinal Chemistry Properties
QED 0.053
Synth 7.566
Natural Product Likeliness 1.767
NR-PPAR-gamma 0.395
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.016
Pgp-sub 0.438
HIA 0.999
CACO-2 -6.622
Distribution
MDCK 0.000553079
BBB 0.304
PPB 0.248583
VDSS -0.105
Metabolism
FU 0.358633
CYP1A2-inh 0
CYP1A2-sub 0.106
CYP2c19-inh 0
CYP2c19-sub 0.068
CYP2c9-inh 0
CYP2c9-sub 0.026
CYP2d6-inh 0
CYP2d6-sub 0.058
CYP3a4-inh 0.033
CYP3a4-sub 0.001
Excretion
CL 0.377
T12 0.089
Toxicity
hERG 0.004
Ames 0.109
ROA 0.275
SkinSen 0
Carcinogencity 0.024
EI 0.001
Respiratory 0.006
NR-Aromatase 0.75
Antiviral Prediction
Antiviral Yes
Prediction 0.84594
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.