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 cinchonain-iia


Physiochemical Properties
Molecular Weight 234.137 nRot 4
Heavy Atom Molecular Weight 218.009 nRig 93
Exact Molecular Weight 233.042 nRing 1
Solubility: LogS -1.427 nHRing 1
Solubility: LogP -0.635 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 9 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 30.6507
nHD 0 BPOL 20.0093
Medicinal Chemistry Properties
QED 0.006
Synth 8.064
Natural Product Likeliness 0.598
NR-PPAR-gamma 0.993
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 1
HIA 1
CACO-2 -7.15
Distribution
MDCK 0.00114468
BBB 0.327
PPB 0.813852
VDSS -0.245
Metabolism
FU 0.217088
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0
CYP2c19-sub 0.033
CYP2c9-inh 0
CYP2c9-sub 0.341
CYP2d6-inh 0
CYP2d6-sub 0.082
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL -1.128
T12 0.066
Toxicity
hERG 0.002
Ames 0.055
ROA 0.012
SkinSen 0.001
Carcinogencity 0.317
EI 0
Respiratory 0
NR-Aromatase 0.202
Antiviral Prediction
Antiviral No
Prediction 0.931671
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.