Secondary metabolite: 3,7-Dimethylocta-1,6-dien-3-ol(linalool)



3,7-Dimethylocta-1,6-dien-3-ol(linalool)
Summary
Molecular formula: C10H18O
SMILES: C=CC(CCC=C(C)C)(O)C
InChI: InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
InChIKey: CDOSHBSSFJOMGT-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules
Class: Prenol lipids
Sub class: Monoterpenoids
Synonymous chemical names:
3,7-dimethylocta-1,6-dien-3-ol(linalool)
Chemical structure download



3,7-Dimethylocta-1,6-dien-3-ol(linalool)
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 154.25
Log P RDKit 2.67
Topological polar surface area (Å2) RDKit 20.23
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.1
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 6
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.6
Shape complexity RDKit 0.6
Number of rotatable bonds SwissADME 4
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 0



3,7-Dimethylocta-1,6-dien-3-ol(linalool)
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Egan filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.62



3,7-Dimethylocta-1,6-dien-3-ol(linalool)
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.13
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No



3,7-Dimethylocta-1,6-dien-3-ol(linalool)
Predicted human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000269305TP53700
ENSP00000337459NOS1786
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.

Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo