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 Nemoroside


Physiochemical Properties
Molecular Weight 528.551 nRot 10
Heavy Atom Molecular Weight 492.263 nRig 21
Exact Molecular Weight 528.221 nRing 4
Solubility: LogS -2.924 nHRing 3
Solubility: LogP 0.173 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 73 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 25 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 75.3785
nHD 6 BPOL 45.6635
Medicinal Chemistry Properties
QED 0.109
Synth 5.579
Natural Product Likeliness 3.324
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.87
HIA 0.753
CACO-2 -5.869
Distribution
MDCK 0.000179192
BBB 0.192
PPB 0.218419
VDSS 0.42
Metabolism
FU 0.554581
CYP1A2-inh 0.013
CYP1A2-sub 0.043
CYP2c19-inh 0.006
CYP2c19-sub 0.064
CYP2c9-inh 0.001
CYP2c9-sub 0.021
CYP2d6-inh 0.002
CYP2d6-sub 0.058
CYP3a4-inh 0.053
CYP3a4-sub 0.081
Excretion
CL 1.837
T12 0.862
Toxicity
hERG 0.025
Ames 0.039
ROA 0.05
SkinSen 0.334
Carcinogencity 0.222
EI 0.016
Respiratory 0.834
NR-Aromatase 0.057
Antiviral Prediction
Antiviral Yes
Prediction 0.870177
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.