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1-Hexen-3-one

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high

General Information

Common Name: 1-Hexen-3-one
IUPAC Name: hex-1-en-3-one
Molecular Formula: C6H10O
SMILES: CCCC(=O)C=C
Inchi: 1S/C6H10O/c1-3-5-6(7)4-2/h4H,2-3,5H2,1H3
Inchi Key: JTHNLKXLWOXOQK-UHFFFAOYSA-N
Cas No: 1629-60-3

Functional Group

Alkene
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 15395
Zinc: ZINC2039390
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.14
Mass (g/mol) 98.073
Molar Refractivity 30.68
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 128
Vapor Pressure (mmHg@25.00 °C) 9.914
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.542
iLOGP 1.80
XLOGP3 1.37
WLOGP 1.54
MLOGP 1.28
ESOL Log S -1.11
ESOL Solubility (mg/ml) 7.56
ESOL Solubility (mol/l) 0.077
ESOL Class: esol_class Very soluble
Ali Log S -1.33
Ali Solubility (mg/ml) 4.58
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -1.39
Silicos-IT Solubility (mg/ml) 4.01
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.93
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.252
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.52
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0