IMPPAT Phytochemical information: 
5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-
5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-
Summary

SMILES: CC(C#CC(=C(C)C)C(C)C)O
InChI: InChI=1S/C11H18O/c1-8(2)11(9(3)4)7-6-10(5)12/h8,10,12H,1-5H3
InChIKey: HITJMBNQXYSOGU-UHFFFAOYSA-N
DeepSMILES: CCC#CC=CC)C))CC)C)))))O
Functional groups: CC#CC(C)=C(C)C; CO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Fatty Acyls
ClassyFire Subclass: Fatty alcohols
Synonymous chemical names:
5-isopropyl-6-methyl-5-hepten-3-yn-2-ol
External chemical identifiers:
CID:CID_591903
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 166.26
Log P RDKit 2.36
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 11
Number of heavy atoms RDKit 12
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 0.09
Number of sp hybridized carbon atoms RDKit 2
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.78
Number of rotatable bonds RDKit 1
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
5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.592826
5-Hepten-3-yn-2-ol, 6-methyl-5-(1-methylethyl)-
ADME 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 -5.03
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