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 Swietenidin B


Physiochemical Properties
Molecular Weight 205.213 nRot 2
Heavy Atom Molecular Weight 194.125 nRig 12
Exact Molecular Weight 205.074 nRing 2
Solubility: LogS -2.341 nHRing 1
Solubility: LogP 1.56 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 29.2107
nHD 1 BPOL 15.9453
Medicinal Chemistry Properties
QED 0.809
Synth 1.981
Natural Product Likeliness 0.251
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.826
Distribution
MDCK 0.0000226
BBB 0.43
PPB 0.646255
VDSS 0.411
Metabolism
FU 0.125154
CYP1A2-inh 0.968
CYP1A2-sub 0.968
CYP2c19-inh 0.285
CYP2c19-sub 0.778
CYP2c9-inh 0.073
CYP2c9-sub 0.83
CYP2d6-inh 0.014
CYP2d6-sub 0.568
CYP3a4-inh 0.094
CYP3a4-sub 0.368
Excretion
CL 5.009
T12 0.807
Toxicity
hERG 0.076
Ames 0.197
ROA 0.559
SkinSen 0.344
Carcinogencity 0.293
EI 0.9
Respiratory 0.877
NR-Aromatase 0.023
Antiviral Prediction
Antiviral No
Prediction 0.687708
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.