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L-Methionylglycine

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: L-Methionylglycine
IUPAC Name: 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetic acid
Molecular Formula: C7H14N2O3S
SMILES: CSCCC(C(=O)NCC(=O)O)N
Inchi: 1S/C7H14N2O3S/c1-13-3-2-5(8)7(12)9-4-6(10)11/h5H,2-4,8H2,1H3,(H,9,12)(H,10,11)/t5-/m0/s1
Inchi Key: QXOHLNCNYLGICT-YFKPBYRVSA-N
Cas No: 14486-03-4

Functional Group

Amines
Thiols

Drug Likeness

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

Cross References

PubChem: 6992930
Zinc: ZINC1593212
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.26
Mass (g/mol) 206.073
Molar Refractivity 50.83
Net Charge
HBD 3
HBA 4
Rt Bonds 7
Rings
TPSA 117.72
Hetero Atoms 6
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 190.00 to 201.00
Boiling Point (°C@760.00mm Hg) 487.00 to 488.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.71
LogP -0.732
iLOGP 0.65
XLOGP3 -3.01
WLOGP -0.73
MLOGP -0.64
ESOL Log S 1.24
ESOL Solubility (mg/ml) 3580
ESOL Solubility (mol/l) 17.4
ESOL Class: esol_class Highly soluble
Ali Log S 1.10
Ali Solubility (mg/ml) 2600
Ali Solubility (mol/l) 12.6
Ali Class Highly soluble
Silicos-IT LogSw -0.66
Silicos-IT Solubility (mg/ml) 44.8
Silicos-IT Solubility (mol/l) 0.22
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -9.70
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.279
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.057
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