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 Anguivioside XVI


Physiochemical Properties
Molecular Weight 1061.18 nRot 13
Heavy Atom Molecular Weight 980.538 nRig 51
Exact Molecular Weight 1060.51 nRing 9
Solubility: LogS -0.374 nHRing 5
Solubility: LogP -0.732 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 154 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 74 No. of Aromatic Carbocycles 0
nHetero 23 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 5
No. of Carbon atom 51 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 23 No. of Arom Bond 0
nHA 23 APOL 156.959
nHD 12 BPOL 97.6166
Medicinal Chemistry Properties
QED 0.084
Synth 6.914
Natural Product Likeliness 1.708
NR-PPAR-gamma 0.573
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.946
Pgp-sub 0.383
HIA 0.994
CACO-2 -6.124
Distribution
MDCK 0.000550213
BBB 0.078
PPB 0.497471
VDSS -0.163
Metabolism
FU 0.130063
CYP1A2-inh 0
CYP1A2-sub 0.054
CYP2c19-inh 0
CYP2c19-sub 0.065
CYP2c9-inh 0
CYP2c9-sub 0.037
CYP2d6-inh 0
CYP2d6-sub 0.082
CYP3a4-inh 0.001
CYP3a4-sub 0.007
Excretion
CL 0.45
T12 0.055
Toxicity
hERG 0.003
Ames 0.085
ROA 0.998
SkinSen 0
Carcinogencity 0.081
EI 0.001
Respiratory 0.012
NR-Aromatase 0.808
Antiviral Prediction
Antiviral Yes
Prediction 0.851336
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.