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 BERBERINE-SULFATE


Physiochemical Properties
Molecular Weight 433.438 nRot 2
Heavy Atom Molecular Weight 414.286 nRig 25
Exact Molecular Weight 433.083 nRing 5
Solubility: LogS -6.311 nHRing 3
Solubility: LogP 4.309 No. of Aliphatic Rings 2
Acid Count 2 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 7 APOL 56.4851
nHD 1 BPOL 35.2389
Medicinal Chemistry Properties
QED 0.674
Synth 2.787
Natural Product Likeliness 1.302
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 1
HIA 0.003
CACO-2 -5.202
Distribution
MDCK 0.0000346
BBB 0.914
PPB 0.931033
VDSS 1.217
Metabolism
FU 0.023355
CYP1A2-inh 0.854
CYP1A2-sub 0.9
CYP2c19-inh 0.062
CYP2c19-sub 0.851
CYP2c9-inh 0.014
CYP2c9-sub 0.833
CYP2d6-inh 0.956
CYP2d6-sub 0.934
CYP3a4-inh 0.465
CYP3a4-sub 0.496
Excretion
CL 12.703
T12 0.219
Toxicity
hERG 0.275
Ames 0.406
ROA 0.063
SkinSen 0.869
Carcinogencity 0.906
EI 0.026
Respiratory 0.84
NR-Aromatase 0.744
Antiviral Prediction
Antiviral Yes
Prediction 0.625408
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.