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 Sesquicineol-2-one


Physiochemical Properties
Molecular Weight 236.355 nRot 3
Heavy Atom Molecular Weight 212.163 nRig 11
Exact Molecular Weight 236.178 nRing 3
Solubility: LogS -3.687 nHRing 2
Solubility: LogP 3.809 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 42.657
nHD 0 BPOL 26.681
Medicinal Chemistry Properties
QED 0.699
Synth 4.969
Natural Product Likeliness 2.592
NR-PPAR-gamma 0.08
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.779
Pgp-sub 0
HIA 0.006
CACO-2 -4.611
Distribution
MDCK 0.0000194
BBB 0.852
PPB 0.925477
VDSS 1.281
Metabolism
FU 0.0877539
CYP1A2-inh 0.045
CYP1A2-sub 0.628
CYP2c19-inh 0.293
CYP2c19-sub 0.94
CYP2c9-inh 0.072
CYP2c9-sub 0.166
CYP2d6-inh 0.007
CYP2d6-sub 0.326
CYP3a4-inh 0.205
CYP3a4-sub 0.739
Excretion
CL 19.48
T12 0.62
Toxicity
hERG 0.013
Ames 0.224
ROA 0.054
SkinSen 0.178
Carcinogencity 0.879
EI 0.562
Respiratory 0.797
NR-Aromatase 0.067
Antiviral Prediction
Antiviral Yes
Prediction 0.883677
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.