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 Digitalin


Physiochemical Properties
Molecular Weight 712.83 nRot 7
Heavy Atom Molecular Weight 656.382 nRig 37
Exact Molecular Weight 712.367 nRing 7
Solubility: LogS -2.646 nHRing 3
Solubility: LogP 0.268 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 106 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 2
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 108.688
nHD 7 BPOL 67.4636
Medicinal Chemistry Properties
QED 0.184
Synth 5.832
Natural Product Likeliness 2.443
NR-PPAR-gamma 0.302
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.13
HIA 0.992
CACO-2 -6.102
Distribution
MDCK 0.000112365
BBB 0.095
PPB 0.8628
VDSS 0.395
Metabolism
FU 0.140158
CYP1A2-inh 0
CYP1A2-sub 0.207
CYP2c19-inh 0.001
CYP2c19-sub 0.222
CYP2c9-inh 0.001
CYP2c9-sub 0.073
CYP2d6-inh 0
CYP2d6-sub 0.145
CYP3a4-inh 0.017
CYP3a4-sub 0.071
Excretion
CL 0.837
T12 0.05
Toxicity
hERG 0.095
Ames 0.075
ROA 0.987
SkinSen 0.015
Carcinogencity 0.038
EI 0.002
Respiratory 0.497
NR-Aromatase 0.89
Antiviral Prediction
Antiviral Yes
Prediction 0.867965
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.