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3-(Methylthio)heptanal

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-(Methylthio)heptanal
IUPAC Name: 3-methylsulfanylheptanal
Molecular Formula: C8H16OS
SMILES: CCCCC(CC=O)SC
Inchi: 1S/C8H16OS/c1-3-4-5-8(10-2)6-7-9/h7-8H,3-6H2,1-2H3
Inchi Key: RQOSXGWCILNIKB-UHFFFAOYSA-N
Cas No: 51755-70-5

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 57350395
Zinc: ZINC95618236
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.28
Mass (g/mol) 160.092
Molar Refractivity 48.36
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 42.37
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 95.00 to 96.00
Vapor Pressure (mmHg@25.00 °C) 0.082
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.497
iLOGP 2.12
XLOGP3 2.17
WLOGP 2.50
MLOGP 2.07
ESOL Log S -1.80
ESOL Solubility (mg/ml) 2.51
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -2.69
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.37
Silicos-IT Solubility (mg/ml) 0.68
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.74
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.864
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.623
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