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

Introduction

CAS No. :	7314-32-1	MDL No. :	MFCD00066020
Formula :	C5H11NO4S	Boiling Point :	-
Linear Structure Formula :	H3CSO2CH2CH2CHNH2COOH	InChI Key :	UCUNFLYVYCGDHP-BYPYZUCNSA-N
M.W :	181.21	Pubchem ID :	445282
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.59
TPSA :	105.84 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) :	-9.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	-3.1
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	-3.27
Log Po/w (SILICOS-IT) :	-1.16
Consensus Log Po/w :	-1.47

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.25
Solubility :	3250.0 mg/ml ; 17.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.44
Solubility :	5030.0 mg/ml ; 27.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.07
Solubility :	156.0 mg/ml ; 0.861 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine