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4-(Methylthio)butanal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-(Methylthio)butanal
IUPAC Name: 4-methylsulfanylbutanal
Molecular Formula: C5H10OS
SMILES: CSCCCC=O
Inchi: 1S/C5H10OS/c1-7-5-3-2-4-6/h4H,2-3,5H2,1H3
Inchi Key: RZBUXNXJKZHGLL-UHFFFAOYSA-N
Cas No: 42919-64-2

Functional Group

Aldehydes
Sulfides

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 62000
Zinc: ZINC1850433
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 118.20
Mass (g/mol) 118.045
Molar Refractivity 33.94
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 112.00 to 115.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.446
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 1.329
iLOGP 1.54
XLOGP3 0.67
WLOGP 1.33
MLOGP 1.01
ESOL Log S -0.73
ESOL Solubility (mg/ml) 22
ESOL Solubility (mol/l) 0.186
ESOL Class: esol_class Very soluble
Ali Log S -1.14
Ali Solubility (mg/ml) 8.64
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -1.49
Silicos-IT Solubility (mg/ml) 3.83
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) -6.55
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.897
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.049
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