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 Fagovatin


Physiochemical Properties
Molecular Weight 592.55 nRot 6
Heavy Atom Molecular Weight 560.294 nRig 30
Exact Molecular Weight 592.179 nRing 5
Solubility: LogS -3.718 nHRing 3
Solubility: LogP -0.125 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 14 No. of Arom Bond 17
nHA 14 APOL 79.3254
nHD 8 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.176
Synth 4.699
Natural Product Likeliness 1.912
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.983
HIA 0.961
CACO-2 -6.171
Distribution
MDCK 0.0000468
BBB 0.213
PPB 0.749379
VDSS 0.661
Metabolism
FU 0.218112
CYP1A2-inh 0.005
CYP1A2-sub 0.064
CYP2c19-inh 0.01
CYP2c19-sub 0.158
CYP2c9-inh 0.001
CYP2c9-sub 0.724
CYP2d6-inh 0.002
CYP2d6-sub 0.176
CYP3a4-inh 0.006
CYP3a4-sub 0.01
Excretion
CL 1.275
T12 0.214
Toxicity
hERG 0.036
Ames 0.671
ROA 0.046
SkinSen 0.021
Carcinogencity 0.106
EI 0.006
Respiratory 0.025
NR-Aromatase 0.924
Antiviral Prediction
Antiviral Yes
Prediction 0.853443
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.