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 SOPHORADOCHROMENE


Physiochemical Properties
Molecular Weight 458.598 nRot 7
Heavy Atom Molecular Weight 424.326 nRig 21
Exact Molecular Weight 458.246 nRing 3
Solubility: LogS -3.483 nHRing 1
Solubility: LogP 8.139 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 75.979
nHD 2 BPOL 36.713
Medicinal Chemistry Properties
QED 0.262
Synth 3.315
Natural Product Likeliness 2.001
NR-PPAR-gamma 0.978
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.011
HIA 0.023
CACO-2 -5.007
Distribution
MDCK 0.0000229
BBB 0.005
PPB 1.00754
VDSS 3.198
Metabolism
FU 0.0416052
CYP1A2-inh 0.673
CYP1A2-sub 0.177
CYP2c19-inh 0.94
CYP2c19-sub 0.086
CYP2c9-inh 0.91
CYP2c9-sub 0.928
CYP2d6-inh 0.894
CYP2d6-sub 0.558
CYP3a4-inh 0.551
CYP3a4-sub 0.176
Excretion
CL 10.002
T12 0.082
Toxicity
hERG 0.555
Ames 0.029
ROA 0.435
SkinSen 0.929
Carcinogencity 0.62
EI 0.139
Respiratory 0.885
NR-Aromatase 0.819
Antiviral Prediction
Antiviral Yes
Prediction 0.899306
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.