IMPPAT Phytochemical information: 
3,4,4-Trimethylheptadec-2-EN-2-OL

3,4,4-Trimethylheptadec-2-EN-2-OL
Summary

SMILES: CCCCCCCCCCCCCC(C(=C(O)C)C)(C)C
InChI: InChI=1S/C20H40O/c1-6-7-8-9-10-11-12-13-14-15-16-17-20(4,5)18(2)19(3)21/h21H,6-17H2,1-5H3
InChIKey: SYISQJYTGLOXFK-UHFFFAOYSA-N
DeepSMILES: CCCCCCCCCCCCCCC=CO)C))C))C)C
Functional groups: CC(C)=C(C)O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organic oxygen compounds
ClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Enols
NP Classifier Biosynthetic pathway: Fatty acids
Synonymous chemical names:
tetramethyl hexadecenol
External chemical identifiers:
CID:CID_71401967
Chemical structure download


3,4,4-Trimethylheptadec-2-EN-2-OL
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 296.54
Log P RDKit 7.57
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 20
Number of heavy atoms RDKit 21
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 2
Number of sp3 hybridized carbon atoms RDKit 18
Shape complexity RDKit 0.9
Number of rotatable bonds RDKit 13
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


3,4,4-Trimethylheptadec-2-EN-2-OL
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 1
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 1
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.274345


3,4,4-Trimethylheptadec-2-EN-2-OL
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Poorly soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -1.34
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No