(2R)-2-Amino-3-(methylsulfinyl)propanoic acid

Introduction

CAS No. :	6853-87-8	MDL No. :	MFCD00152132
Formula :	C4H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZLHPCSGGOGHFW-BUKSALPDSA-N
M.W :	151.18	Pubchem ID :	182092
Synonyms :	S-Methyl-L-Cysteine-S-oxide;NSC 226572;Methyiin, pyrolyzate;S-Methylcysteine sulfoxide	Chemical Name :	(2R)-2-Amino-3-(methylsulfinyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.1
TPSA :	99.6 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) :	-10.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-4.27
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-3.57
Log Po/w (SILICOS-IT) :	-1.65
Consensus Log Po/w :	-1.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.11
Solubility :	19500.0 mg/ml ; 129.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.79
Solubility :	92800.0 mg/ml ; 614.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.26
Solubility :	278.0 mg/ml ; 1.84 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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