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 Borapetoside


Physiochemical Properties
Molecular Weight 538.546 nRot 4
Heavy Atom Molecular Weight 504.274 nRig 32
Exact Molecular Weight 538.205 nRing 6
Solubility: LogS -3.549 nHRing 4
Solubility: LogP 0.967 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 72 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 3
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 12 No. of Arom Bond 5
nHA 12 APOL 75.715
nHD 5 BPOL 44.525
Medicinal Chemistry Properties
QED 0.246
Synth 5.446
Natural Product Likeliness 3.216
NR-PPAR-gamma 0.029
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.467
Pgp-sub 0.998
HIA 0.176
CACO-2 -5.8
Distribution
MDCK 0.000151009
BBB 0.133
PPB 0.664303
VDSS 0.641
Metabolism
FU 0.274884
CYP1A2-inh 0.005
CYP1A2-sub 0.141
CYP2c19-inh 0.008
CYP2c19-sub 0.222
CYP2c9-inh 0.002
CYP2c9-sub 0.018
CYP2d6-inh 0.003
CYP2d6-sub 0.092
CYP3a4-inh 0.204
CYP3a4-sub 0.185
Excretion
CL 2.735
T12 0.404
Toxicity
hERG 0.055
Ames 0.111
ROA 0.914
SkinSen 0.107
Carcinogencity 0.954
EI 0.016
Respiratory 0.985
NR-Aromatase 0.72
Antiviral Prediction
Antiviral Yes
Prediction 0.842254
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.