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 Hydroxyacetone


Physiochemical Properties
Molecular Weight 74.079 nRot 1
Heavy Atom Molecular Weight 68.031 nRig 1
Exact Molecular Weight 74.0368 nRing 0
Solubility: LogS 0.883 nHRing 0
Solubility: LogP -0.824 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 11 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 10.6148
nHD 1 BPOL 6.88724
Medicinal Chemistry Properties
QED 0.458
Synth 2.249
Natural Product Likeliness 0.976
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.053
HIA 0.005
CACO-2 -4.509
Distribution
MDCK 0.000125843
BBB 0.566
PPB 0.152399
VDSS 0.612
Metabolism
FU 0.862805
CYP1A2-inh 0.075
CYP1A2-sub 0.357
CYP2c19-inh 0.023
CYP2c19-sub 0.483
CYP2c9-inh 0.005
CYP2c9-sub 0.173
CYP2d6-inh 0.004
CYP2d6-sub 0.362
CYP3a4-inh 0.005
CYP3a4-sub 0.186
Excretion
CL 5.39
T12 0.911
Toxicity
hERG 0.025
Ames 0.036
ROA 0.344
SkinSen 0.698
Carcinogencity 0.036
EI 0.994
Respiratory 0.162
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.981113
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.