(S)-Methyl 2-amino-4-(methylthio)butanoate hydrochloride

Introduction

CAS No. :	2491-18-1	MDL No. :	MFCD00012491
Formula :	C6H14ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MEVUPUNLVKELNV-JEDNCBNOSA-N
M.W :	199.70	Pubchem ID :	11435579
Synonyms :	L-Methionine methyl ester hydrochloride	Chemical Name :	(S)-Methyl 2-amino-4-(methylthio)butanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.5
TPSA :	77.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.41
Solubility :	7.78 mg/ml ; 0.0389 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.07 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	22.7 mg/ml ; 0.114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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