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 decan-1-al


Physiochemical Properties
Molecular Weight 299.414 nRot 11
Heavy Atom Molecular Weight 274.214 nRig 12
Exact Molecular Weight 299.189 nRing 2
Solubility: LogS -5.534 nHRing 1
Solubility: LogP 5.27 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 3 APOL 51.1038
nHD 0 BPOL 28.8242
Medicinal Chemistry Properties
QED 0.436
Synth 2.107
Natural Product Likeliness -0.175
NR-PPAR-gamma 0.104
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.886
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.811
Distribution
MDCK 0.0000133
BBB 0.97
PPB 0.928049
VDSS 1.561
Metabolism
FU 0.0186795
CYP1A2-inh 0.89
CYP1A2-sub 0.211
CYP2c19-inh 0.766
CYP2c19-sub 0.063
CYP2c9-inh 0.533
CYP2c9-sub 0.849
CYP2d6-inh 0.709
CYP2d6-sub 0.81
CYP3a4-inh 0.588
CYP3a4-sub 0.127
Excretion
CL 4.257
T12 0.102
Toxicity
hERG 0.498
Ames 0.283
ROA 0.016
SkinSen 0.975
Carcinogencity 0.469
EI 0.985
Respiratory 0.895
NR-Aromatase 0.587
Antiviral Prediction
Antiviral Yes
Prediction 0.630486
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.