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 Ethyl octanoate


Physiochemical Properties
Molecular Weight 172.268 nRot 7
Heavy Atom Molecular Weight 152.108 nRig 12
Exact Molecular Weight 172.146 nRing 0
Solubility: LogS -3.647 nHRing 0
Solubility: LogP 3.72 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 31.6399
nHD 0 BPOL 22.6681
Medicinal Chemistry Properties
QED 0.508
Synth 4.589
Natural Product Likeliness 2.434
NR-PPAR-gamma 0.715
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0
HIA 0.006
CACO-2 -4.489
Distribution
MDCK 0.0000147
BBB 0.957
PPB 0.711866
VDSS 4.977
Metabolism
FU 0.137859
CYP1A2-inh 0.171
CYP1A2-sub 0.729
CYP2c19-inh 0.071
CYP2c19-sub 0.857
CYP2c9-inh 0.099
CYP2c9-sub 0.162
CYP2d6-inh 0.31
CYP2d6-sub 0.286
CYP3a4-inh 0.756
CYP3a4-sub 0.521
Excretion
CL 10.12
T12 0.212
Toxicity
hERG 0.004
Ames 0.084
ROA 0.05
SkinSen 0.498
Carcinogencity 0.789
EI 0.082
Respiratory 0.855
NR-Aromatase 0.092
Antiviral Prediction
Antiviral No
Prediction 0.921474
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.