IMPPAT Phytochemical information: 
cis-3-Hexen-1-ol
cis-3-Hexen-1-ol
Summary

SMILES: OCC/C=C\CC
InChI: InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChIKey: UFLHIIWVXFIJGU-ARJAWSKDSA-N
DeepSMILES: OCC/C=C\CC
Functional groups: CO; C/C=C\C
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:
(2)-3-hexenoi, cis-3-hexen-1-ol d, 3-hexen-1-ol, (z)-3-hexenoi, (z)-3-hexen-1-ol, leaf alcohol, 3-hexenol, cis-hex-3-en- 1-01, cis-3 hexenol, (z)-3hexenol, (z)- 3- hexenol, (z)-3-hexen-l-ol, cis-3-hexenol, cis-s-3-hexen-1-ol, (Z)-3-Hexenol, cis-hex-3en-1-01, (z)-3-hexen-1-olc, (z)-3-hexenol, (z)-3-hexen-l-o1, cis-hex-3-en-1-01, hex-3-en-1-ol, (z)-, cis-3-hexanol, (Z),3-hexenol, (Z)-3-hexenol, hexenol,cis-3-, cis-3-hexen-1-ol, (z)-3-hexenai, hex-3-en-1-ol, cis-3-Hexen-1-ol, (Z)-3-hexen-1-ol, (Z)-3-Hexen-1-ol, (z)-hex-3-en-1-ol
External chemical identifiers:
CID:CID_5281167; ChEMBL:CHEMBL2251452; ChEBI:CHEBI:28857; ZINC:ZINC000004658605; FDASRS:V14F8G75P4; SureChEMBL:SCHEMBL112920; MolPort-002-501-624
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
cis-3-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
cis-3-Hexen-1-ol
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.53
cis-3-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 -5.98
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