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 Ellipticine


Physiochemical Properties
Molecular Weight 246.313 nRot 0
Heavy Atom Molecular Weight 232.201 nRig 20
Exact Molecular Weight 246.116 nRing 4
Solubility: LogS -4.172 nHRing 2
Solubility: LogP 4.708 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 17
No. of Oxygen atom 0 No. of Arom Bond 20
nHA 1 APOL 39.9251
nHD 1 BPOL 15.7549
Medicinal Chemistry Properties
QED 0.486
Synth 2.643
Natural Product Likeliness -0.151
NR-PPAR-gamma 0.94
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.061
Pgp-sub 0.536
HIA 0.006
CACO-2 -4.844
Distribution
MDCK 0.000011
BBB 0.766
PPB 0.972869
VDSS 1.235
Metabolism
FU 0.0154558
CYP1A2-inh 0.986
CYP1A2-sub 0.292
CYP2c19-inh 0.969
CYP2c19-sub 0.238
CYP2c9-inh 0.824
CYP2c9-sub 0.871
CYP2d6-inh 0.78
CYP2d6-sub 0.374
CYP3a4-inh 0.889
CYP3a4-sub 0.215
Excretion
CL 7.423
T12 0.275
Toxicity
hERG 0.176
Ames 0.927
ROA 0.204
SkinSen 0.946
Carcinogencity 0.073
EI 0.988
Respiratory 0.944
NR-Aromatase 0.964
Antiviral Prediction
Antiviral No
Prediction 0.595273
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.