2-Methyl-4-propyl-1,3-oxathiane

Odors

Receptor Interaction

No receptors available

Odor Profile

Strength: high

General Information

Common Name: 2-Methyl-4-propyl-1,3-oxathiane
IUPAC Name: 2-methyl-4-propyl-1,3-oxathiane
Molecular Formula: C8H16OS
SMILES: CCCC1CCOC(S1)C
Inchi: 1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
Inchi Key: GKGOLPMYJJXRGD-UHFFFAOYSA-N
Cas No: 67715-80-4

Functional Group

Sulfides

Drug Likeness

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

Cross References

PubChem: 101010
Zinc: ZINC157424
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 160.28
Mass (g/mol) 160.092
Molar Refractivity 47.13
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 34.53
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 200.00 to 201.00
Vapor Pressure (mmHg@25.00 °C) 0.123
Vapor Density (Air =1) 5.5
Fraction Csp3 1.00
LogP 2.655
iLOGP 2.54
XLOGP3 2.71
WLOGP 2.65
MLOGP 1.83
ESOL Log S -2.41
ESOL Solubility (mg/ml) 0.625
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.09
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.95
Silicos-IT Solubility (mg/ml) 1.79
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.759
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.371
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