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 H


Physiochemical Properties
Molecular Weight 438.476 nRot 4
Heavy Atom Molecular Weight 412.268 nRig 23
Exact Molecular Weight 438.168 nRing 4
Solubility: LogS -2.986 nHRing 2
Solubility: LogP 5.347 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 64.7006
nHD 4 BPOL 30.4234
Medicinal Chemistry Properties
QED 0.452
Synth 3.765
Natural Product Likeliness 2.614
NR-PPAR-gamma 0.975
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.074
Pgp-sub 0.306
HIA 0.043
CACO-2 -4.919
Distribution
MDCK 0.00001
BBB 0.005
PPB 0.943142
VDSS 0.557
Metabolism
FU 0.0606967
CYP1A2-inh 0.238
CYP1A2-sub 0.235
CYP2c19-inh 0.291
CYP2c19-sub 0.059
CYP2c9-inh 0.595
CYP2c9-sub 0.812
CYP2d6-inh 0.472
CYP2d6-sub 0.255
CYP3a4-inh 0.123
CYP3a4-sub 0.115
Excretion
CL 4.531
T12 0.3
Toxicity
hERG 0.011
Ames 0.036
ROA 0.728
SkinSen 0.902
Carcinogencity 0.083
EI 0.308
Respiratory 0.03
NR-Aromatase 0.858
Antiviral Prediction
Antiviral Yes
Prediction 0.764145
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.