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 Acetogenins


Physiochemical Properties
Molecular Weight 470.647 nRot 17
Heavy Atom Molecular Weight 424.279 nRig 10
Exact Molecular Weight 470.324 nRing 2
Solubility: LogS -4.02 nHRing 2
Solubility: LogP 3.669 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 26 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 79.7065
nHD 4 BPOL 50.4875
Medicinal Chemistry Properties
QED 0.217
Synth 4.465
Natural Product Likeliness 1.828
NR-PPAR-gamma 0.977
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.157
Pgp-sub 0.141
HIA 0.456
CACO-2 -5.32
Distribution
MDCK 0.0000697
BBB 0.05
PPB 0.953934
VDSS 1.325
Metabolism
FU 0.0426486
CYP1A2-inh 0.021
CYP1A2-sub 0.659
CYP2c19-inh 0.009
CYP2c19-sub 0.133
CYP2c9-inh 0.006
CYP2c9-sub 0.887
CYP2d6-inh 0.001
CYP2d6-sub 0.17
CYP3a4-inh 0.01
CYP3a4-sub 0.053
Excretion
CL 13.452
T12 0.315
Toxicity
hERG 0.01
Ames 0.025
ROA 0.123
SkinSen 0.829
Carcinogencity 0.04
EI 0.01
Respiratory 0.034
NR-Aromatase 0.942
Antiviral Prediction
Antiviral Yes
Prediction 0.845795
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.