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 Neoipecoside


Physiochemical Properties
Molecular Weight 565.572 nRot 7
Heavy Atom Molecular Weight 530.292 nRig 26
Exact Molecular Weight 565.216 nRing 4
Solubility: LogS -1.804 nHRing 3
Solubility: LogP 0.098 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 40 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 79.1518
nHD 6 BPOL 45.5022
Medicinal Chemistry Properties
QED 0.142
Synth 5.016
Natural Product Likeliness 2.021
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.007
Pgp-sub 0.989
HIA 0.976
CACO-2 -6.302
Distribution
MDCK 0.0000806
BBB 0.226
PPB 0.809472
VDSS 0.45
Metabolism
FU 0.28285
CYP1A2-inh 0.013
CYP1A2-sub 0.073
CYP2c19-inh 0.017
CYP2c19-sub 0.092
CYP2c9-inh 0.015
CYP2c9-sub 0.27
CYP2d6-inh 0.009
CYP2d6-sub 0.119
CYP3a4-inh 0.044
CYP3a4-sub 0.15
Excretion
CL 1.312
T12 0.934
Toxicity
hERG 0.055
Ames 0.072
ROA 0.098
SkinSen 0.123
Carcinogencity 0.847
EI 0.01
Respiratory 0.855
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.822761
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.