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 Desmosflavone


Physiochemical Properties
Molecular Weight 296.322 nRot 2
Heavy Atom Molecular Weight 280.194 nRig 18
Exact Molecular Weight 296.105 nRing 3
Solubility: LogS -4.307 nHRing 1
Solubility: LogP 4.56 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 43.9367
nHD 1 BPOL 20.3913
Medicinal Chemistry Properties
QED 0.781
Synth 2.314
Natural Product Likeliness 1.36
NR-PPAR-gamma 0.9
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.498
Pgp-sub 0.037
HIA 0.009
CACO-2 -4.8
Distribution
MDCK 0.0000175
BBB 0.033
PPB 0.968427
VDSS 0.43
Metabolism
FU 0.0292512
CYP1A2-inh 0.869
CYP1A2-sub 0.951
CYP2c19-inh 0.749
CYP2c19-sub 0.28
CYP2c9-inh 0.813
CYP2c9-sub 0.84
CYP2d6-inh 0.087
CYP2d6-sub 0.557
CYP3a4-inh 0.397
CYP3a4-sub 0.234
Excretion
CL 3.451
T12 0.179
Toxicity
hERG 0.007
Ames 0.425
ROA 0.359
SkinSen 0.745
Carcinogencity 0.387
EI 0.537
Respiratory 0.21
NR-Aromatase 0.909
Antiviral Prediction
Antiviral Yes
Prediction 0.745636
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.