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 8-Oxoerythrinine


Physiochemical Properties
Molecular Weight 327.336 nRot 1
Heavy Atom Molecular Weight 310.2 nRig 25
Exact Molecular Weight 327.111 nRing 5
Solubility: LogS -2.983 nHRing 3
Solubility: LogP 0.944 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 24 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 46.5055
nHD 1 BPOL 24.8405
Medicinal Chemistry Properties
QED 0.851
Synth 4.678
Natural Product Likeliness 1.636
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.521
HIA 0.003
CACO-2 -5.026
Distribution
MDCK 0.0000229
BBB 0.956
PPB 0.705967
VDSS 1.309
Metabolism
FU 0.262032
CYP1A2-inh 0.129
CYP1A2-sub 0.317
CYP2c19-inh 0.355
CYP2c19-sub 0.902
CYP2c9-inh 0.513
CYP2c9-sub 0.727
CYP2d6-inh 0.298
CYP2d6-sub 0.35
CYP3a4-inh 0.852
CYP3a4-sub 0.925
Excretion
CL 7.189
T12 0.444
Toxicity
hERG 0.017
Ames 0.773
ROA 0.81
SkinSen 0.918
Carcinogencity 0.914
EI 0.054
Respiratory 0.822
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.738315
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.