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4-(Methylthio)buta

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 4-(Methylthio)buta
IUPAC Name: 4-methylsulfanylbutan-1-ol
Molecular Formula: C7H14O3
SMILES: CSCCCCO
Inchi: 1S/C5H12OS/c1-7-5-3-2-4-6/h6H,2-5H2,1H3
Inchi Key: JNTVUHZXIJFHAU-UHFFFAOYSA-N
Cas No: 20582-85-8

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 519793
Zinc: ZINC2242704
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 146.18
Mass (g/mol) 120.061
Molar Refractivity 38.21
Net Charge
HBD 1
HBA 3
Rt Bonds 5
Rings
TPSA 46.53
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 95.00 to 98.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.17
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.122
iLOGP 2.18
XLOGP3 0.68
WLOGP 0.71
MLOGP 0.75
ESOL Log S -0.84
ESOL Solubility (mg/ml) 20.9
ESOL Solubility (mol/l) 0.143
ESOL Class: esol_class Very soluble
Ali Log S -1.23
Ali Solubility (mg/ml) 8.53
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -1.01
Silicos-IT Solubility (mg/ml) 14.3
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.71
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.8
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.874
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