(2S,3R)-Ethyl 2-amino-3-hydroxybutanoate hydrochloride

Introduction

CAS No. :	39994-70-2	MDL No. :	MFCD07437964
Formula :	C6H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHKKNTASOQMDMH-JBUOLDKXSA-N
M.W :	183.63	Pubchem ID :	2763096
Synonyms :	(2S,3R)-Ethyl 2-amino-3-hydroxybutanoate hydrochloride	Chemical Name :	(2S,3R)-Ethyl 2-amino-3-hydroxybutanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.08
TPSA :	72.55 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) :	-7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	-0.11
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	28.1 mg/ml ; 0.153 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	10.5 mg/ml ; 0.0574 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.11
Solubility :	236.0 mg/ml ; 1.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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