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 SAPINDOSIDE C


Physiochemical Properties
Molecular Weight 1045.22 nRot 11
Heavy Atom Molecular Weight 960.551 nRig 51
Exact Molecular Weight 1044.55 nRing 9
Solubility: LogS -2.035 nHRing 4
Solubility: LogP 0.547 No. of Aliphatic Rings 9
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 157 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 4
No. of Carbon atom 52 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 21 No. of Arom Bond 0
nHA 20 APOL 159.693
nHD 12 BPOL 99.0254
Medicinal Chemistry Properties
QED 0.094
Synth 6.735
Natural Product Likeliness 2.458
NR-PPAR-gamma 0.899
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.922
Pgp-sub 0.003
HIA 0.997
CACO-2 -6.086
Distribution
MDCK 0.000162915
BBB 0.074
PPB 0.786318
VDSS -0.08
Metabolism
FU 0.121602
CYP1A2-inh 0
CYP1A2-sub 0.098
CYP2c19-inh 0
CYP2c19-sub 0.118
CYP2c9-inh 0
CYP2c9-sub 0.04
CYP2d6-inh 0
CYP2d6-sub 0.082
CYP3a4-inh 0.013
CYP3a4-sub 0.005
Excretion
CL 0.464
T12 0.025
Toxicity
hERG 0.001
Ames 0.094
ROA 0.225
SkinSen 0
Carcinogencity 0.027
EI 0.001
Respiratory 0.059
NR-Aromatase 0.801
Antiviral Prediction
Antiviral Yes
Prediction 0.851669
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.