(S)-2-Amino-4-(methylthio)butanoic acid

Introduction

CAS No. :	63-68-3	MDL No. :
Formula :	C5H11NO2S	Boiling Point :	-
Linear Structure Formula :	CH3SC2H4CH(NH2)CO2H	InChI Key :	FFEARJCKVFRZRR-BYPYZUCNSA-N
M.W :	149.21	Pubchem ID :	6137
Synonyms :		Chemical Name :	(S)-2-Amino-4-(methylthio)butanoic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.22
TPSA :	88.62 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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-1.87
Log Po/w (WLOGP) :	0.15
Log Po/w (MLOGP) :	-2.2
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.68
Solubility :	709.0 mg/ml ; 4.75 mol/l
Class :	Highly soluble
Log S (Ali) :	0.53
Solubility :	504.0 mg/ml ; 3.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.23
Solubility :	87.5 mg/ml ; 0.586 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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