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Methionol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methionol
IUPAC Name: 3-methylsulfanylpropan-1-ol
Molecular Formula: C4H10OS
SMILES: CSCCCO
Inchi: 1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
Inchi Key: CZUGFKJYCPYHHV-UHFFFAOYSA-N
Cas No: 505-10-2

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 10448
Zinc: ZINC1641187
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.19
Mass (g/mol) 106.045
Molar Refractivity 30.09
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings
TPSA 45.53
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 89.00 to 90.00 @ 13.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.156
Vapor Density (Air =1) 3.6
Fraction Csp3 1.00
LogP 0.732
iLOGP 1.55
XLOGP3 0.55
WLOGP 0.73
MLOGP 0.75
ESOL Log S -0.65
ESOL Solubility (mg/ml) 23.9
ESOL Solubility (mol/l) 0.225
ESOL Class: esol_class Very soluble
Ali Log S -1.08
Ali Solubility (mg/ml) 8.87
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -0.95
Silicos-IT Solubility (mg/ml) 12
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.878
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.505
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