(R)-2-Amino-3-((2-boronoethyl)thio)propanoic acid hydrochloride

Introduction

CAS No. :	222638-67-7	MDL No. :	MFCD03453539
Formula :	C5H13BClNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GHPYJLCQYMAXGG-WCCKRBBISA-N
M.W :	229.49	Pubchem ID :	91826515
Synonyms :	BEC (hydrochloride);BEC hydrochloride	Chemical Name :	(R)-2-Amino-3-((2-boronoethyl)thio)propanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	54.32
TPSA :	129.08 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) :	-9.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.62
Log Po/w (WLOGP) :	-0.59
Log Po/w (MLOGP) :	-3.5
Log Po/w (SILICOS-IT) :	-2.48
Consensus Log Po/w :	-1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.78
Solubility :	1390.0 mg/ml ; 6.08 mol/l
Class :	Highly soluble
Log S (Ali) :	0.46
Solubility :	657.0 mg/ml ; 2.86 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.84
Solubility :	1580.0 mg/ml ; 6.87 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

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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