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DL-Methionine

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: DL-Methionine
IUPAC Name: 2-amino-4-methylsulfanylbutanoic acid
Molecular Formula: C5H11NO2S
SMILES: CSCCC(C(=O)O)N
Inchi: 1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Inchi Key: FFEARJCKVFRZRR-UHFFFAOYSA-N
Cas No: 59-51-8

Functional Group

Acid
Amines

Drug Likeness

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

Cross References

PubChem: 876
Zinc: ZINC1532529
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 149.21
Mass (g/mol) 149.051
Molar Refractivity 38.22
Net Charge
HBD 2
HBA 3
Rt Bonds 4
Rings
TPSA 88.62
Hetero Atoms 4
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 280.00 to 281.00
Boiling Point (°C@760.00mm Hg) 300.00 to 301.00
Vapor Pressure (mmHg@25.00 °C) 0.00017
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.151
iLOGP 1.17
XLOGP3 -1.87
WLOGP 0.15
MLOGP -2.20
ESOL Log S 0.68
ESOL Solubility (mg/ml) 709
ESOL Solubility (mol/l) 4.75
ESOL Class: esol_class Highly soluble
Ali Log S 0.53
Ali Solubility (mg/ml) 504
Ali Solubility (mol/l) 3.38
Ali Class Highly soluble
Silicos-IT LogSw -0.23
Silicos-IT Solubility (mg/ml) 87.5
Silicos-IT Solubility (mol/l) 0.59
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.54
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.416
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.136
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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