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 Pectinolide C


Physiochemical Properties
Molecular Weight 268.309 nRot 6
Heavy Atom Molecular Weight 248.149 nRig 8
Exact Molecular Weight 268.131 nRing 1
Solubility: LogS -2.121 nHRing 1
Solubility: LogP 2.379 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 40.7259
nHD 1 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.768
Synth 3.218
Natural Product Likeliness 1.778
NR-PPAR-gamma 0.901
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.041
HIA 0.005
CACO-2 -4.654
Distribution
MDCK 0.0000568
BBB 0.215
PPB 0.893145
VDSS 0.482
Metabolism
FU 0.221707
CYP1A2-inh 0.297
CYP1A2-sub 0.22
CYP2c19-inh 0.118
CYP2c19-sub 0.104
CYP2c9-inh 0.142
CYP2c9-sub 0.941
CYP2d6-inh 0.32
CYP2d6-sub 0.72
CYP3a4-inh 0.189
CYP3a4-sub 0.207
Excretion
CL 8.579
T12 0.786
Toxicity
hERG 0.014
Ames 0.227
ROA 0.021
SkinSen 0.523
Carcinogencity 0.82
EI 0.528
Respiratory 0.269
NR-Aromatase 0.054
Antiviral Prediction
Antiviral Yes
Prediction 0.874336
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.