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 BETA-ACETYLDIGITOXIN


Physiochemical Properties
Molecular Weight 806.987 nRot 8
Heavy Atom Molecular Weight 740.459 nRig 44
Exact Molecular Weight 806.445 nRing 8
Solubility: LogS -4.421 nHRing 4
Solubility: LogP 3.339 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 123 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 3
No. of Carbon atom 43 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 14 APOL 127.046
nHD 4 BPOL 81.8357
Medicinal Chemistry Properties
QED 0.178
Synth 6.146
Natural Product Likeliness 1.782
NR-PPAR-gamma 0.212
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.528
Pgp-sub 0.029
HIA 0.042
CACO-2 -5.385
Distribution
MDCK 0.0000954
BBB 0.06
PPB 0.939257
VDSS 0.666
Metabolism
FU 0.0622035
CYP1A2-inh 0
CYP1A2-sub 0.652
CYP2c19-inh 0.003
CYP2c19-sub 0.481
CYP2c9-inh 0.017
CYP2c9-sub 0.058
CYP2d6-inh 0.008
CYP2d6-sub 0.222
CYP3a4-inh 0.104
CYP3a4-sub 0.868
Excretion
CL 19.625
T12 0.019
Toxicity
hERG 0.509
Ames 0.103
ROA 0.998
SkinSen 0.074
Carcinogencity 0.11
EI 0.004
Respiratory 0.804
NR-Aromatase 0.79
Antiviral Prediction
Antiviral Yes
Prediction 0.859863
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.