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Hexenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hexenal
IUPAC Name: hex-2-enal
Molecular Formula: C6H10O
SMILES: CCCC=CC=O
Inchi: 1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
Inchi Key: MBDOYVRWFFCFHM-UHFFFAOYSA-N
Cas No: 505-57-7

Functional Group

Aldehydes
Alkene

Drug Likeness

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

Cross References

PubChem: 10460
Zinc: ZINC13507863
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) 146.00 to 147.00
Vapor Pressure (mmHg@25.00 °C) 4.624
Vapor Density (Air =1) 3.4
Fraction Csp3 0.50
LogP 1.542
iLOGP 1.74
XLOGP3 1.52
WLOGP 1.54
MLOGP 1.28
ESOL Log S -1.21
ESOL Solubility (mg/ml) 6.08
ESOL Solubility (mol/l) 0.062
ESOL Class: esol_class Very soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 3.2
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.03
Silicos-IT Solubility (mg/ml) 9.1
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.837
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.608
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