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 VINCARODINE


Physiochemical Properties
Molecular Weight 398.459 nRot 3
Heavy Atom Molecular Weight 372.251 nRig 26
Exact Molecular Weight 398.184 nRing 6
Solubility: LogS -3.056 nHRing 5
Solubility: LogP 3.05 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 5 No. of Arom Bond 10
nHA 7 APOL 60.2866
nHD 1 BPOL 35.5794
Medicinal Chemistry Properties
QED 0.797
Synth 5.386
Natural Product Likeliness 1.073
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.024
Pgp-sub 0.958
HIA 0.014
CACO-2 -5.133
Distribution
MDCK 0.0000099
BBB 0.982
PPB 0.848645
VDSS 2.915
Metabolism
FU 0.0947243
CYP1A2-inh 0.053
CYP1A2-sub 0.775
CYP2c19-inh 0.074
CYP2c19-sub 0.942
CYP2c9-inh 0.055
CYP2c9-sub 0.376
CYP2d6-inh 0.266
CYP2d6-sub 0.87
CYP3a4-inh 0.771
CYP3a4-sub 0.925
Excretion
CL 13.306
T12 0.16
Toxicity
hERG 0.127
Ames 0.888
ROA 0.424
SkinSen 0.025
Carcinogencity 0.965
EI 0.009
Respiratory 0.652
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.72569
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.