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 Febrifugine


Physiochemical Properties
Molecular Weight 301.346 nRot 4
Heavy Atom Molecular Weight 282.194 nRig 19
Exact Molecular Weight 301.143 nRing 3
Solubility: LogS -1.003 nHRing 2
Solubility: LogP -0.094 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 1
No. of Carbon atom 16 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 6 APOL 45.0951
nHD 2 BPOL 24.2169
Medicinal Chemistry Properties
QED 0.857
Synth 3.201
Natural Product Likeliness 0.17
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.051
HIA 0.668
CACO-2 -5.37
Distribution
MDCK 0.00000394
BBB 0.729
PPB 0.24589
VDSS 1.887
Metabolism
FU 0.825634
CYP1A2-inh 0.033
CYP1A2-sub 0.104
CYP2c19-inh 0.033
CYP2c19-sub 0.207
CYP2c9-inh 0.004
CYP2c9-sub 0.221
CYP2d6-inh 0.011
CYP2d6-sub 0.36
CYP3a4-inh 0.022
CYP3a4-sub 0.184
Excretion
CL 7.771
T12 0.792
Toxicity
hERG 0.067
Ames 0.122
ROA 0.515
SkinSen 0.325
Carcinogencity 0.278
EI 0.012
Respiratory 0.432
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.804981
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.