IMPPAT Phytochemical information: 
2-Hexen-1-OL

2-Hexen-1-OL
Summary

SMILES: CCC/C=C/CO
InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4+
InChIKey: ZCHHRLHTBGRGOT-SNAWJCMRSA-N
DeepSMILES: CCC/C=C/CO
Functional groups: 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
NP Classifier Biosynthetic pathway: Fatty acids
NP Classifier Superclass: Fatty acyls
NP Classifier Class: Fatty alcohols
Synonymous chemical names:
trans-2-hexen-1-ol, 2-hexen-1-ol (e), trans-hex-2en- 1-01, trans-2 hexenol, (e)-hex-2-en-1-ol, trans-2-hexenol, (E)-2-hexenol, trans-2-hexene-1-ol, (e)-2-hexen-1-ol, (e)-2-hexen-1-o1, trans-hex-2-en-1-01, 2-hexen-1-ol, 2-Hexen-1-OL, 2-hexenol, (e)-2-hexenol
External chemical identifiers:
CID:CID_5318042; ChEMBL:CHEMBL2228463; ChEBI:CHEBI:141205; ZINC:ZINC000001726893; FDASRS:BVP79C4821; SureChEMBL:SCHEMBL75388; MolPort-001-793-740
Chemical structure download


2-Hexen-1-OL
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 100.16
Log P RDKit 1.34
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 6
Number of heavy atoms RDKit 7
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 4
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 3
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


2-Hexen-1-OL
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 3
Ghose filter RDKit Failed
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 0.530402


2-Hexen-1-OL
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.92
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