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 3-Phenylpyridine


Physiochemical Properties
Molecular Weight 155.2 nRot 1
Heavy Atom Molecular Weight 146.128 nRig 20
Exact Molecular Weight 155.074 nRing 2
Solubility: LogS -5.704 nHRing 1
Solubility: LogP 6.201 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 1 APOL 25.4711
nHD 0 BPOL 10.1689
Medicinal Chemistry Properties
QED 0.339
Synth 3.352
Natural Product Likeliness 2.354
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.887
Distribution
MDCK 0.0000176
BBB 0.015
PPB 0.98336
VDSS 0.96
Metabolism
FU 0.0360542
CYP1A2-inh 0.941
CYP1A2-sub 0.583
CYP2c19-inh 0.956
CYP2c19-sub 0.55
CYP2c9-inh 0.909
CYP2c9-sub 0.909
CYP2d6-inh 0.941
CYP2d6-sub 0.469
CYP3a4-inh 0.889
CYP3a4-sub 0.28
Excretion
CL 9.826
T12 0.118
Toxicity
hERG 0.368
Ames 0.502
ROA 0.349
SkinSen 0.923
Carcinogencity 0.769
EI 0.081
Respiratory 0.896
NR-Aromatase 0.833
Antiviral Prediction
Antiviral No
Prediction 0.706219
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.