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 Phyllantidine


Physiochemical Properties
Molecular Weight 233.267 nRot 0
Heavy Atom Molecular Weight 218.147 nRig 20
Exact Molecular Weight 233.105 nRing 4
Solubility: LogS -2.266 nHRing 3
Solubility: LogP 1.236 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 2
No. of Carbon atom 13 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 35.2179
nHD 0 BPOL 19.9581
Medicinal Chemistry Properties
QED 0.592
Synth 5.899
Natural Product Likeliness 2.883
NR-PPAR-gamma 0.888
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.139
Pgp-sub 0.016
HIA 0.046
CACO-2 -4.673
Distribution
MDCK 0.0000271
BBB 0.979
PPB 0.371606
VDSS 1.282
Metabolism
FU 0.541646
CYP1A2-inh 0.059
CYP1A2-sub 0.666
CYP2c19-inh 0.329
CYP2c19-sub 0.92
CYP2c9-inh 0.139
CYP2c9-sub 0.369
CYP2d6-inh 0.256
CYP2d6-sub 0.759
CYP3a4-inh 0.277
CYP3a4-sub 0.74
Excretion
CL 12.717
T12 0.403
Toxicity
hERG 0.061
Ames 0.784
ROA 0.577
SkinSen 0.959
Carcinogencity 0.802
EI 0.028
Respiratory 0.396
NR-Aromatase 0.809
Antiviral Prediction
Antiviral Yes
Prediction 0.605655
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.