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 Tubuloside E


Physiochemical Properties
Molecular Weight 650.63 nRot 11
Heavy Atom Molecular Weight 612.326 nRig 27
Exact Molecular Weight 650.221 nRing 4
Solubility: LogS -2.805 nHRing 2
Solubility: LogP 1.357 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 89.1381
nHD 7 BPOL 50.2739
Medicinal Chemistry Properties
QED 0.095
Synth 4.725
Natural Product Likeliness 1.943
NR-PPAR-gamma 0.201
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.994
HIA 0.978
CACO-2 -6.495
Distribution
MDCK 0.0000563
BBB 0.075
PPB 0.876765
VDSS 0.395
Metabolism
FU 0.122895
CYP1A2-inh 0.045
CYP1A2-sub 0.018
CYP2c19-inh 0.105
CYP2c19-sub 0.057
CYP2c9-inh 0.253
CYP2c9-sub 0.125
CYP2d6-inh 0.044
CYP2d6-sub 0.133
CYP3a4-inh 0.268
CYP3a4-sub 0.065
Excretion
CL 1.074
T12 0.881
Toxicity
hERG 0.403
Ames 0.329
ROA 0.056
SkinSen 0.947
Carcinogencity 0.047
EI 0.014
Respiratory 0.034
NR-Aromatase 0.839
Antiviral Prediction
Antiviral Yes
Prediction 0.916996
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.