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 Tecomaquinone II


Physiochemical Properties
Molecular Weight 466.533 nRot 3
Heavy Atom Molecular Weight 440.325 nRig 29
Exact Molecular Weight 466.178 nRing 5
Solubility: LogS -3.44 nHRing 1
Solubility: LogP 6.896 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 71.4466
nHD 0 BPOL 31.2914
Medicinal Chemistry Properties
QED 0.193
Synth 3.303
Natural Product Likeliness 1.141
NR-PPAR-gamma 0.879
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0
HIA 0.038
CACO-2 -5.996
Distribution
MDCK 0.0000145
BBB 0.002
PPB 1.01845
VDSS 0.256
Metabolism
FU 0.010904
CYP1A2-inh 0.756
CYP1A2-sub 0.517
CYP2c19-inh 0.606
CYP2c19-sub 0.112
CYP2c9-inh 0.637
CYP2c9-sub 0.623
CYP2d6-inh 0.268
CYP2d6-sub 0.854
CYP3a4-inh 0.143
CYP3a4-sub 0.158
Excretion
CL 1.824
T12 0.067
Toxicity
hERG 0.021
Ames 0.526
ROA 0.87
SkinSen 0.954
Carcinogencity 0.782
EI 0.218
Respiratory 0.243
NR-Aromatase 0.917
Antiviral Prediction
Antiviral Yes
Prediction 0.808002
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.