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 Lupeol Palmitate


Physiochemical Properties
Molecular Weight 665.144 nRot 16
Heavy Atom Molecular Weight 584.504 nRig 27
Exact Molecular Weight 664.616 nRing 5
Solubility: LogS -8.057 nHRing 0
Solubility: LogP 13.035 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 48 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 80 No. of Saturated Hetero Cycles 0
No. of Carbon atom 46 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 131.767
nHD 0 BPOL 82.8606
Medicinal Chemistry Properties
QED 0.093
Synth 4.825
Natural Product Likeliness 2.106
NR-PPAR-gamma 0.037
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.155
Distribution
MDCK 0.00000346
BBB 0.275
PPB 1.0174
VDSS 4.093
Metabolism
FU 0.00904915
CYP1A2-inh 0.005
CYP1A2-sub 0.182
CYP2c19-inh 0.054
CYP2c19-sub 0.917
CYP2c9-inh 0.013
CYP2c9-sub 0.834
CYP2d6-inh 0.002
CYP2d6-sub 0.138
CYP3a4-inh 0.167
CYP3a4-sub 0.233
Excretion
CL 6.083
T12 0.001
Toxicity
hERG 0.211
Ames 0.012
ROA 0.079
SkinSen 0.934
Carcinogencity 0.003
EI 0.11
Respiratory 0.361
NR-Aromatase 0.263
Antiviral Prediction
Antiviral Yes
Prediction 0.691415
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.