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 Quinamine


Physiochemical Properties
Molecular Weight 312.413 nRot 2
Heavy Atom Molecular Weight 288.221 nRig 24
Exact Molecular Weight 312.184 nRing 6
Solubility: LogS -3.934 nHRing 5
Solubility: LogP 2.559 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 4
No. of Carbon atom 19 No. of Saturated Rings 4
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 4 APOL 51.537
nHD 2 BPOL 28.093
Medicinal Chemistry Properties
QED 0.823
Synth 5.381
Natural Product Likeliness 1.939
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.047
HIA 0.224
CACO-2 -4.627
Distribution
MDCK 0.0000302
BBB 0.988
PPB 0.708911
VDSS 2.72
Metabolism
FU 0.265004
CYP1A2-inh 0.051
CYP1A2-sub 0.632
CYP2c19-inh 0.142
CYP2c19-sub 0.877
CYP2c9-inh 0.18
CYP2c9-sub 0.174
CYP2d6-inh 0.345
CYP2d6-sub 0.877
CYP3a4-inh 0.778
CYP3a4-sub 0.91
Excretion
CL 11.408
T12 0.088
Toxicity
hERG 0.056
Ames 0.096
ROA 0.455
SkinSen 0.062
Carcinogencity 0.914
EI 0.009
Respiratory 0.723
NR-Aromatase 0.137
Antiviral Prediction
Antiviral No
Prediction 0.710179
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.