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 SOPHORAMINE


Physiochemical Properties
Molecular Weight 244.338 nRot 0
Heavy Atom Molecular Weight 224.178 nRig 21
Exact Molecular Weight 244.158 nRing 4
Solubility: LogS -1.564 nHRing 4
Solubility: LogP 1.854 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 41.3879
nHD 0 BPOL 24.3521
Medicinal Chemistry Properties
QED 0.695
Synth 3.619
Natural Product Likeliness 0.572
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.017
CACO-2 -4.631
Distribution
MDCK 0.0000184
BBB 0.99
PPB 0.297094
VDSS 2.934
Metabolism
FU 0.652901
CYP1A2-inh 0.065
CYP1A2-sub 0.76
CYP2c19-inh 0.07
CYP2c19-sub 0.902
CYP2c9-inh 0.016
CYP2c9-sub 0.083
CYP2d6-inh 0.937
CYP2d6-sub 0.884
CYP3a4-inh 0.038
CYP3a4-sub 0.592
Excretion
CL 7.626
T12 0.26
Toxicity
hERG 0.042
Ames 0.685
ROA 0.89
SkinSen 0.066
Carcinogencity 0.866
EI 0.019
Respiratory 0.507
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.648388
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.