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 Voacangine


Physiochemical Properties
Molecular Weight 368.477 nRot 3
Heavy Atom Molecular Weight 340.253 nRig 24
Exact Molecular Weight 368.21 nRing 6
Solubility: LogS -3.987 nHRing 4
Solubility: LogP 3.777 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 55 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 60.0162
nHD 1 BPOL 34.7098
Medicinal Chemistry Properties
QED 0.845
Synth 5.044
Natural Product Likeliness 1.422
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.964
Pgp-sub 0.687
HIA 0.004
CACO-2 -4.924
Distribution
MDCK 0.0000134
BBB 0.991
PPB 0.889867
VDSS 1.59
Metabolism
FU 0.0885927
CYP1A2-inh 0.387
CYP1A2-sub 0.95
CYP2c19-inh 0.567
CYP2c19-sub 0.939
CYP2c9-inh 0.167
CYP2c9-sub 0.808
CYP2d6-inh 0.961
CYP2d6-sub 0.932
CYP3a4-inh 0.916
CYP3a4-sub 0.854
Excretion
CL 10.378
T12 0.242
Toxicity
hERG 0.528
Ames 0.139
ROA 0.933
SkinSen 0.03
Carcinogencity 0.441
EI 0.015
Respiratory 0.941
NR-Aromatase 0.026
Antiviral Prediction
Antiviral Yes
Prediction 0.598725
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.