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 Frangulin A


Physiochemical Properties
Molecular Weight 416.382 nRot 2
Heavy Atom Molecular Weight 396.222 nRig 24
Exact Molecular Weight 416.111 nRing 4
Solubility: LogS -6.344 nHRing 1
Solubility: LogP 3.479 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 55.6239
nHD 5 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.399
Synth 3.907
Natural Product Likeliness 1.787
NR-PPAR-gamma 0.829
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.51
Pgp-sub 0.986
HIA 0.636
CACO-2 -6.095
Distribution
MDCK 0.0000106
BBB 0.026
PPB 0.966345
VDSS 0.723
Metabolism
FU 0.0147959
CYP1A2-inh 0.563
CYP1A2-sub 0.101
CYP2c19-inh 0.047
CYP2c19-sub 0.064
CYP2c9-inh 0.27
CYP2c9-sub 0.151
CYP2d6-inh 0.262
CYP2d6-sub 0.152
CYP3a4-inh 0.223
CYP3a4-sub 0.071
Excretion
CL 4.994
T12 0.169
Toxicity
hERG 0.044
Ames 0.902
ROA 0.05
SkinSen 0.387
Carcinogencity 0.716
EI 0.879
Respiratory 0.082
NR-Aromatase 0.206
Antiviral Prediction
Antiviral Yes
Prediction 0.925883
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.