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

Introduction

CAS No. :	39994-75-7	MDL No. :	MFCD00037677
Formula :	C5H12ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	169.61	Pubchem ID :	-
Synonyms :	L-Threonine methyl ester hydrochloride	Chemical Name :	(2S,3R)-Methyl 2-amino-3-hydroxybutanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.27
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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.21
Log Po/w (WLOGP) :	-0.33
Log Po/w (MLOGP) :	-0.46
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	46.6 mg/ml ; 0.275 mol/l
Class :	Very soluble
Log S (Ali) :	-0.86
Solubility :	23.6 mg/ml ; 0.139 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.53
Solubility :	571.0 mg/ml ; 3.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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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