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 BETAVULGARIN


Physiochemical Properties
Molecular Weight 312.277 nRot 2
Heavy Atom Molecular Weight 300.181 nRig 22
Exact Molecular Weight 312.063 nRing 4
Solubility: LogS -3.727 nHRing 2
Solubility: LogP 3.204 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 41.2035
nHD 1 BPOL 19.8505
Medicinal Chemistry Properties
QED 0.784
Synth 2.596
Natural Product Likeliness 1.475
NR-PPAR-gamma 0.795
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.05
Pgp-sub 0
HIA 0.003
CACO-2 -4.705
Distribution
MDCK 0.0000296
BBB 0.037
PPB 0.975485
VDSS 0.454
Metabolism
FU 0.0386373
CYP1A2-inh 0.943
CYP1A2-sub 0.28
CYP2c19-inh 0.953
CYP2c19-sub 0.067
CYP2c9-inh 0.834
CYP2c9-sub 0.907
CYP2d6-inh 0.898
CYP2d6-sub 0.767
CYP3a4-inh 0.841
CYP3a4-sub 0.135
Excretion
CL 7.47
T12 0.286
Toxicity
hERG 0.062
Ames 0.196
ROA 0.356
SkinSen 0.501
Carcinogencity 0.816
EI 0.919
Respiratory 0.123
NR-Aromatase 0.529
Antiviral Prediction
Antiviral Yes
Prediction 0.856293
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.