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 LAPPAOL-F


Physiochemical Properties
Molecular Weight 714.764 nRot 12
Heavy Atom Molecular Weight 672.428 nRig 38
Exact Molecular Weight 714.268 nRing 7
Solubility: LogS -2.959 nHRing 3
Solubility: LogP 3.804 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 12 No. of Arom Bond 24
nHA 12 APOL 104.429
nHD 4 BPOL 55.1547
Medicinal Chemistry Properties
QED 0.144
Synth 4.806
Natural Product Likeliness 1.273
NR-PPAR-gamma 0.721
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.014
CACO-2 -5.101
Distribution
MDCK 0.0000138
BBB 0.024
PPB 0.889993
VDSS 0.631
Metabolism
FU 0.0674386
CYP1A2-inh 0.008
CYP1A2-sub 0.803
CYP2c19-inh 0.082
CYP2c19-sub 0.87
CYP2c9-inh 0.798
CYP2c9-sub 0.77
CYP2d6-inh 0.011
CYP2d6-sub 0.893
CYP3a4-inh 0.76
CYP3a4-sub 0.944
Excretion
CL 6.674
T12 0.18
Toxicity
hERG 0.093
Ames 0.072
ROA 0.891
SkinSen 0.627
Carcinogencity 0.038
EI 0.011
Respiratory 0.018
NR-Aromatase 0.408
Antiviral Prediction
Antiviral Yes
Prediction 0.92838
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.