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 (+)-Pronuciferine


Physiochemical Properties
Molecular Weight 311.381 nRot 2
Heavy Atom Molecular Weight 290.213 nRig 21
Exact Molecular Weight 311.152 nRing 4
Solubility: LogS -1.838 nHRing 1
Solubility: LogP 1.888 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 49.2387
nHD 0 BPOL 27.1173
Medicinal Chemistry Properties
QED 0.841
Synth 4.004
Natural Product Likeliness 1.616
NR-PPAR-gamma 0.048
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.027
HIA 0.006
CACO-2 -4.61
Distribution
MDCK 0.0000268
BBB 0.989
PPB 0.772091
VDSS 1.298
Metabolism
FU 0.0704872
CYP1A2-inh 0.087
CYP1A2-sub 0.626
CYP2c19-inh 0.225
CYP2c19-sub 0.914
CYP2c9-inh 0.039
CYP2c9-sub 0.608
CYP2d6-inh 0.48
CYP2d6-sub 0.751
CYP3a4-inh 0.029
CYP3a4-sub 0.913
Excretion
CL 5.595
T12 0.834
Toxicity
hERG 0.651
Ames 0.02
ROA 0.515
SkinSen 0.773
Carcinogencity 0.917
EI 0.011
Respiratory 0.979
NR-Aromatase 0.414
Antiviral Prediction
Antiviral Yes
Prediction 0.768309
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.