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 Pectolinarin


Physiochemical Properties
Molecular Weight 622.576 nRot 8
Heavy Atom Molecular Weight 588.304 nRig 30
Exact Molecular Weight 622.19 nRing 5
Solubility: LogS -3.745 nHRing 3
Solubility: LogP 0.165 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 83.131
nHD 7 BPOL 47.129
Medicinal Chemistry Properties
QED 0.163
Synth 4.661
Natural Product Likeliness 1.703
NR-PPAR-gamma 0.943
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.991
HIA 0.93
CACO-2 -6.139
Distribution
MDCK 0.0000734
BBB 0.269
PPB 0.670782
VDSS 0.624
Metabolism
FU 0.23132
CYP1A2-inh 0.007
CYP1A2-sub 0.187
CYP2c19-inh 0.011
CYP2c19-sub 0.484
CYP2c9-inh 0.001
CYP2c9-sub 0.418
CYP2d6-inh 0.005
CYP2d6-sub 0.223
CYP3a4-inh 0.01
CYP3a4-sub 0.016
Excretion
CL 1.277
T12 0.149
Toxicity
hERG 0.125
Ames 0.674
ROA 0.028
SkinSen 0.015
Carcinogencity 0.499
EI 0.005
Respiratory 0.022
NR-Aromatase 0.902
Antiviral Prediction
Antiviral Yes
Prediction 0.893482
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.