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 ANTIOGENIN


Physiochemical Properties
Molecular Weight 406.519 nRot 1
Heavy Atom Molecular Weight 372.247 nRig 25
Exact Molecular Weight 406.236 nRing 5
Solubility: LogS -3.325 nHRing 1
Solubility: LogP 1.475 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 63 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 65.893
nHD 4 BPOL 36.713
Medicinal Chemistry Properties
QED 0.49
Synth 5.061
Natural Product Likeliness 2.786
NR-PPAR-gamma 0.389
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.314
HIA 0.819
CACO-2 -5.513
Distribution
MDCK 0.0000114
BBB 0.982
PPB 0.81537
VDSS 1.398
Metabolism
FU 0.227909
CYP1A2-inh 0.009
CYP1A2-sub 0.64
CYP2c19-inh 0.008
CYP2c19-sub 0.521
CYP2c9-inh 0.077
CYP2c9-sub 0.602
CYP2d6-inh 0.003
CYP2d6-sub 0.24
CYP3a4-inh 0.067
CYP3a4-sub 0.184
Excretion
CL 14.416
T12 0.127
Toxicity
hERG 0.069
Ames 0.026
ROA 0.982
SkinSen 0.246
Carcinogencity 0.407
EI 0.009
Respiratory 0.906
NR-Aromatase 0.876
Antiviral Prediction
Antiviral Yes
Prediction 0.700715
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.