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

Introduction

CAS No. :	83730-53-4	MDL No. :	MFCD00067000
Formula :	C8H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KJQFBVYMGADDTQ-CVSPRKDYSA-N
M.W :	222.31	Pubchem ID :	119565
Synonyms :	L-BSO;BSO;NSC 326231;L-Buthionine sulfoximine	Chemical Name :	(2S)-2-Amino-4-(butylsulfonimidoyl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.72
TPSA :	112.62 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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	-2.21
Log Po/w (SILICOS-IT) :	0.35
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	87.8 mg/ml ; 0.395 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	10.3 mg/ml ; 0.0462 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.43
Solubility :	8.22 mg/ml ; 0.037 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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