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 PEDICULARIOSIDE I


Physiochemical Properties
Molecular Weight 784.761 nRot 14
Heavy Atom Molecular Weight 736.377 nRig 32
Exact Molecular Weight 784.279 nRing 5
Solubility: LogS -1.813 nHRing 3
Solubility: LogP -0.611 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 103 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 55 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 3
No. of Carbon atom 36 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 107.364
nHD 9 BPOL 64.6459
Medicinal Chemistry Properties
QED 0.074
Synth 5.252
Natural Product Likeliness 1.448
NR-PPAR-gamma 0.943
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.986
HIA 0.997
CACO-2 -6.379
Distribution
MDCK 0.000159354
BBB 0.205
PPB 0.878928
VDSS 0.178
Metabolism
FU 0.145464
CYP1A2-inh 0
CYP1A2-sub 0.047
CYP2c19-inh 0.016
CYP2c19-sub 0.234
CYP2c9-inh 0
CYP2c9-sub 0.22
CYP2d6-inh 0.002
CYP2d6-sub 0.219
CYP3a4-inh 0.012
CYP3a4-sub 0.017
Excretion
CL 0.823
T12 0.364
Toxicity
hERG 0.068
Ames 0.155
ROA 0.03
SkinSen 0.023
Carcinogencity 0.087
EI 0.004
Respiratory 0.013
NR-Aromatase 0.851
Antiviral Prediction
Antiviral Yes
Prediction 0.77273
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.