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 Lupinisoflavone C


Physiochemical Properties
Molecular Weight 354.358 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 22
Exact Molecular Weight 354.11 nRing 4
Solubility: LogS -3.668 nHRing 2
Solubility: LogP 3.477 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 50.2143
nHD 3 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.654
Synth 3.282
Natural Product Likeliness 1.919
NR-PPAR-gamma 0.953
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.099
HIA 0.007
CACO-2 -4.784
Distribution
MDCK 0.0000109
BBB 0.021
PPB 0.976819
VDSS 0.465
Metabolism
FU 0.0195227
CYP1A2-inh 0.903
CYP1A2-sub 0.247
CYP2c19-inh 0.641
CYP2c19-sub 0.059
CYP2c9-inh 0.775
CYP2c9-sub 0.911
CYP2d6-inh 0.88
CYP2d6-sub 0.656
CYP3a4-inh 0.49
CYP3a4-sub 0.172
Excretion
CL 4.939
T12 0.694
Toxicity
hERG 0.028
Ames 0.093
ROA 0.63
SkinSen 0.694
Carcinogencity 0.181
EI 0.53
Respiratory 0.048
NR-Aromatase 0.833
Antiviral Prediction
Antiviral Yes
Prediction 0.749592
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.