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 Nuezhenide


Physiochemical Properties
Molecular Weight 686.66 nRot 12
Heavy Atom Molecular Weight 644.324 nRig 27
Exact Molecular Weight 686.242 nRing 4
Solubility: LogS -1.776 nHRing 3
Solubility: LogP -0.111 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 90 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 48 No. of Aromatic Carbocycles 1
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 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 6
No. of Oxygen atom 17 No. of Arom Bond 6
nHA 17 APOL 93.4093
nHD 8 BPOL 56.0227
Medicinal Chemistry Properties
QED 0.083
Synth 5.235
Natural Product Likeliness 1.765
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.999
HIA 0.98
CACO-2 -6.271
Distribution
MDCK 0.000189505
BBB 0.219
PPB 0.477965
VDSS 0.419
Metabolism
FU 0.266053
CYP1A2-inh 0.01
CYP1A2-sub 0.054
CYP2c19-inh 0.03
CYP2c19-sub 0.083
CYP2c9-inh 0.003
CYP2c9-sub 0.034
CYP2d6-inh 0.014
CYP2d6-sub 0.07
CYP3a4-inh 0.025
CYP3a4-sub 0.082
Excretion
CL 0.976
T12 0.87
Toxicity
hERG 0.083
Ames 0.721
ROA 0.158
SkinSen 0.203
Carcinogencity 0.788
EI 0.011
Respiratory 0.727
NR-Aromatase 0.025
Antiviral Prediction
Antiviral Yes
Prediction 0.599122
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.