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 Dehydrokoumidine


Physiochemical Properties
Molecular Weight 292.382 nRot 0
Heavy Atom Molecular Weight 272.222 nRig 26
Exact Molecular Weight 292.158 nRing 7
Solubility: LogS -2.648 nHRing 6
Solubility: LogP 3.291 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 4
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 1 No. of Arom Bond 10
nHA 2 APOL 48.0679
nHD 1 BPOL 24.0801
Medicinal Chemistry Properties
QED 0.752
Synth 5.643
Natural Product Likeliness 1.653
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.192
Pgp-sub 0.76
HIA 0.004
CACO-2 -4.739
Distribution
MDCK 0.0000167
BBB 0.987
PPB 0.935971
VDSS 2.958
Metabolism
FU 0.0611589
CYP1A2-inh 0.188
CYP1A2-sub 0.639
CYP2c19-inh 0.266
CYP2c19-sub 0.826
CYP2c9-inh 0.299
CYP2c9-sub 0.801
CYP2d6-inh 0.069
CYP2d6-sub 0.882
CYP3a4-inh 0.511
CYP3a4-sub 0.875
Excretion
CL 5.162
T12 0.094
Toxicity
hERG 0.01
Ames 0.845
ROA 0.947
SkinSen 0.026
Carcinogencity 0.879
EI 0.012
Respiratory 0.969
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.620471
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.