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 Flemistrictin B


Physiochemical Properties
Molecular Weight 324.376 nRot 4
Heavy Atom Molecular Weight 304.216 nRig 11
Exact Molecular Weight 324.136 nRing 3
Solubility: LogS -2.739 nHRing 1
Solubility: LogP 3.119 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 49.9439
nHD 2 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.797
Synth 3.508
Natural Product Likeliness 1.196
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.629
HIA 0.008
CACO-2 -4.626
Distribution
MDCK 0.0000181
BBB 0.474
PPB 0.876024
VDSS 1.404
Metabolism
FU 0.182263
CYP1A2-inh 0.954
CYP1A2-sub 0.943
CYP2c19-inh 0.315
CYP2c19-sub 0.871
CYP2c9-inh 0.147
CYP2c9-sub 0.925
CYP2d6-inh 0.705
CYP2d6-sub 0.881
CYP3a4-inh 0.022
CYP3a4-sub 0.357
Excretion
CL 2.734
T12 0.727
Toxicity
hERG 0.017
Ames 0.195
ROA 0.137
SkinSen 0.942
Carcinogencity 0.478
EI 0.984
Respiratory 0.842
NR-Aromatase 0.052
Antiviral Prediction
Antiviral Yes
Prediction 0.639837
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.