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 Cinchonine


Physiochemical Properties
Molecular Weight 294.398 nRot 3
Heavy Atom Molecular Weight 272.222 nRig 21
Exact Molecular Weight 294.173 nRing 5
Solubility: LogS -2.651 nHRing 4
Solubility: LogP 2.594 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 3
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 3 APOL 49.4014
nHD 1 BPOL 24.9206
Medicinal Chemistry Properties
QED 0.883
Synth 4.484
Natural Product Likeliness 0.878
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.924
Pgp-sub 0.015
HIA 0.019
CACO-2 -4.583
Distribution
MDCK 0.0000191
BBB 0.842
PPB 0.74359
VDSS 3.703
Metabolism
FU 0.335425
CYP1A2-inh 0.112
CYP1A2-sub 0.886
CYP2c19-inh 0.125
CYP2c19-sub 0.894
CYP2c9-inh 0.035
CYP2c9-sub 0.212
CYP2d6-inh 0.963
CYP2d6-sub 0.928
CYP3a4-inh 0.245
CYP3a4-sub 0.694
Excretion
CL 2.561
T12 0.201
Toxicity
hERG 0.279
Ames 0.11
ROA 0.488
SkinSen 0.041
Carcinogencity 0.246
EI 0.016
Respiratory 0.964
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.507466
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.