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 Acetylpyrazine


Physiochemical Properties
Molecular Weight 122.127 nRot 1
Heavy Atom Molecular Weight 116.079 nRig 7
Exact Molecular Weight 122.048 nRing 1
Solubility: LogS 0.373 nHRing 1
Solubility: LogP 0.004 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 17.0228
nHD 0 BPOL 9.16724
Medicinal Chemistry Properties
QED 0.514
Synth 2.238
Natural Product Likeliness -1.355
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.214
Distribution
MDCK 0.0000331
BBB 0.685
PPB 0.198171
VDSS 1.348
Metabolism
FU 0.818391
CYP1A2-inh 0.717
CYP1A2-sub 0.829
CYP2c19-inh 0.096
CYP2c19-sub 0.339
CYP2c9-inh 0.012
CYP2c9-sub 0.409
CYP2d6-inh 0.007
CYP2d6-sub 0.446
CYP3a4-inh 0.023
CYP3a4-sub 0.238
Excretion
CL 5.738
T12 0.593
Toxicity
hERG 0.017
Ames 0.025
ROA 0.529
SkinSen 0.93
Carcinogencity 0.19
EI 0.994
Respiratory 0.719
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.861793
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.