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4-Hexenal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-Hexenal
IUPAC Name: (E)-hex-4-enal
Molecular Formula: C7H12O
SMILES: CC=CCCC=O
Inchi: 1S/C6H10O/c1-2-3-4-5-6-7/h2-3,6H,4-5H2,1H3/b3-2+
Inchi Key: DPCMFIRORYQTCL-NSCUHMNNSA-N
Cas No: 25166-87-4

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 5283308
Zinc: ZINC1531148
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.17
Mass (g/mol) 98.073
Molar Refractivity 35.49
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 125.00 to 129.00
Vapor Pressure (mmHg@25.00 °C) 11.264
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 1.542
iLOGP 1.96
XLOGP3 2.06
WLOGP 1.93
MLOGP 1.63
ESOL Log S -1.57
ESOL Solubility (mg/ml) 3.02
ESOL Solubility (mol/l) 0.027
ESOL Class: esol_class Very soluble
Ali Log S -2.05
Ali Solubility (mg/ml) 1.01
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.46
Silicos-IT Solubility (mg/ml) 3.89
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.634
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.905
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