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 Borreverine


Physiochemical Properties
Molecular Weight 480.7 nRot 4
Heavy Atom Molecular Weight 440.38 nRig 33
Exact Molecular Weight 480.325 nRing 7
Solubility: LogS -5.394 nHRing 3
Solubility: LogP 6.161 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 2
Atoms Count 76 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 36 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 3 APOL 84.5117
nHD 3 BPOL 43.5483
Medicinal Chemistry Properties
QED 0.4
Synth 4.741
Natural Product Likeliness 1.381
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.995
Pgp-sub 0.417
HIA 0.051
CACO-2 -5.377
Distribution
MDCK 0.0000165
BBB 0.735
PPB 0.918099
VDSS 4.221
Metabolism
FU 0.0541881
CYP1A2-inh 0.099
CYP1A2-sub 0.908
CYP2c19-inh 0.364
CYP2c19-sub 0.976
CYP2c9-inh 0.15
CYP2c9-sub 0.517
CYP2d6-inh 0.955
CYP2d6-sub 0.917
CYP3a4-inh 0.963
CYP3a4-sub 0.934
Excretion
CL 7.885
T12 0.007
Toxicity
hERG 0.833
Ames 0.264
ROA 0.988
SkinSen 0.495
Carcinogencity 0.097
EI 0.005
Respiratory 0.963
NR-Aromatase 0.007
Antiviral Prediction
Antiviral Yes
Prediction 0.823454
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.