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 Acetoxolone


Physiochemical Properties
Molecular Weight 512.731 nRot 2
Heavy Atom Molecular Weight 464.347 nRig 29
Exact Molecular Weight 512.35 nRing 5
Solubility: LogS -5.487 nHRing 0
Solubility: LogP 6.164 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 89.4561
nHD 1 BPOL 52.4939
Medicinal Chemistry Properties
QED 0.404
Synth 4.794
Natural Product Likeliness 3.137
NR-PPAR-gamma 0.75
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.622
Pgp-sub 0
HIA 0.013
CACO-2 -5.412
Distribution
MDCK 0.0000201
BBB 0.061
PPB 0.88233
VDSS 0.674
Metabolism
FU 0.0838159
CYP1A2-inh 0.003
CYP1A2-sub 0.454
CYP2c19-inh 0.022
CYP2c19-sub 0.851
CYP2c9-inh 0.167
CYP2c9-sub 0.085
CYP2d6-inh 0.006
CYP2d6-sub 0.039
CYP3a4-inh 0.371
CYP3a4-sub 0.597
Excretion
CL 1.908
T12 0.063
Toxicity
hERG 0.009
Ames 0.038
ROA 0.135
SkinSen 0.048
Carcinogencity 0.096
EI 0.021
Respiratory 0.976
NR-Aromatase 0.715
Antiviral Prediction
Antiviral Yes
Prediction 0.666193
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.