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 LUPINIC-ACID


Physiochemical Properties
Molecular Weight 320.209 nRot 1
Heavy Atom Molecular Weight 312.145 nRig 18
Exact Molecular Weight 320.017 nRing 3
Solubility: LogS -3.048 nHRing 1
Solubility: LogP 1.063 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 8 APOL 35.9323
nHD 6 BPOL 11.4977
Medicinal Chemistry Properties
QED 0.219
Synth 2.916
Natural Product Likeliness 1.392
NR-PPAR-gamma 0.55
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.03
HIA 0.865
CACO-2 -5.943
Distribution
MDCK 0.00000429
BBB 0.012
PPB 0.901212
VDSS 0.64
Metabolism
FU 0.20181
CYP1A2-inh 0.075
CYP1A2-sub 0.071
CYP2c19-inh 0.015
CYP2c19-sub 0.035
CYP2c9-inh 0.418
CYP2c9-sub 0.058
CYP2d6-inh 0.005
CYP2d6-sub 0.093
CYP3a4-inh 0.012
CYP3a4-sub 0.005
Excretion
CL 4.063
T12 0.949
Toxicity
hERG 0.011
Ames 0.08
ROA 0.007
SkinSen 0.895
Carcinogencity 0.039
EI 0.852
Respiratory 0.118
NR-Aromatase 0.036
Antiviral Prediction
Antiviral Yes
Prediction 0.635146
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.