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 SOPHORADIOL


Physiochemical Properties
Molecular Weight 442.728 nRot 0
Heavy Atom Molecular Weight 392.328 nRig 26
Exact Molecular Weight 442.381 nRing 5
Solubility: LogS -4.271 nHRing 0
Solubility: LogP 6.591 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 85.0436
nHD 2 BPOL 50.1604
Medicinal Chemistry Properties
QED 0.391
Synth 4.724
Natural Product Likeliness 3.044
NR-PPAR-gamma 0.491
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.443
Pgp-sub 0
HIA 0.023
CACO-2 -4.921
Distribution
MDCK 0.00000888
BBB 0.955
PPB 0.967934
VDSS 1.153
Metabolism
FU 0.0348258
CYP1A2-inh 0.013
CYP1A2-sub 0.265
CYP2c19-inh 0.043
CYP2c19-sub 0.956
CYP2c9-inh 0.107
CYP2c9-sub 0.497
CYP2d6-inh 0.04
CYP2d6-sub 0.731
CYP3a4-inh 0.157
CYP3a4-sub 0.391
Excretion
CL 17.814
T12 0.013
Toxicity
hERG 0.003
Ames 0.02
ROA 0.103
SkinSen 0.029
Carcinogencity 0.014
EI 0.055
Respiratory 0.97
NR-Aromatase 0.643
Antiviral Prediction
Antiviral No
Prediction 0.822349
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.