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 DECYL-ACETATE


Physiochemical Properties
Molecular Weight 200.322 nRot 9
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 200.178 nRing 0
Solubility: LogS -4.283 nHRing 0
Solubility: LogP 4.718 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 37.647
nHD 0 BPOL 26.681
Medicinal Chemistry Properties
QED 0.419
Synth 1.691
Natural Product Likeliness 0.533
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.078
Pgp-sub 0.002
HIA 0.002
CACO-2 -4.556
Distribution
MDCK 0.000025
BBB 0.944
PPB 0.925964
VDSS 1.045
Metabolism
FU 0.107074
CYP1A2-inh 0.97
CYP1A2-sub 0.278
CYP2c19-inh 0.704
CYP2c19-sub 0.158
CYP2c9-inh 0.415
CYP2c9-sub 0.749
CYP2d6-inh 0.069
CYP2d6-sub 0.082
CYP3a4-inh 0.165
CYP3a4-sub 0.126
Excretion
CL 3.602
T12 0.428
Toxicity
hERG 0.12
Ames 0.007
ROA 0.029
SkinSen 0.932
Carcinogencity 0.115
EI 0.988
Respiratory 0.46
NR-Aromatase 0.024
Antiviral Prediction
Antiviral Yes
Prediction 0.687033
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.