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 Tuberoside N


Physiochemical Properties
Molecular Weight 903.069 nRot 8
Heavy Atom Molecular Weight 828.477 nRig 48
Exact Molecular Weight 902.487 nRing 9
Solubility: LogS -2.132 nHRing 5
Solubility: LogP -0.162 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 137 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 63 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 5
No. of Carbon atom 45 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 18 APOL 138.929
nHD 10 BPOL 88.1253
Medicinal Chemistry Properties
QED 0.134
Synth 6.793
Natural Product Likeliness 2.45
NR-PPAR-gamma 0.02
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.141
Pgp-sub 0.043
HIA 0.993
CACO-2 -5.897
Distribution
MDCK 0.000216516
BBB 0.08
PPB 0.522669
VDSS -0.024
Metabolism
FU 0.0962364
CYP1A2-inh 0
CYP1A2-sub 0.082
CYP2c19-inh 0
CYP2c19-sub 0.066
CYP2c9-inh 0
CYP2c9-sub 0.046
CYP2d6-inh 0
CYP2d6-sub 0.127
CYP3a4-inh 0.002
CYP3a4-sub 0.024
Excretion
CL 0.603
T12 0.043
Toxicity
hERG 0.055
Ames 0.088
ROA 0.887
SkinSen 0.009
Carcinogencity 0.03
EI 0.002
Respiratory 0.074
NR-Aromatase 0.516
Antiviral Prediction
Antiviral Yes
Prediction 0.844315
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.