(2S,3R)-Benzyl 2-amino-3-hydroxybutanoate oxalate

Introduction

CAS No. :	201274-07-9	MDL No. :	MFCD02259509
Formula :	C13H17NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXBVEEGVIGATLZ-SCYNACPDSA-N
M.W :	299.28	Pubchem ID :	57357694
Synonyms :		Chemical Name :	(2S,3R)-Benzyl 2-amino-3-hydroxybutanoate oxalate

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	71.06
TPSA :	147.15 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-2.05
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	-0.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.22
Solubility :	181.0 mg/ml ; 0.603 mol/l
Class :	Very soluble
Log S (Ali) :	-0.51
Solubility :	91.6 mg/ml ; 0.306 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.05
Solubility :	2.68 mg/ml ; 0.00895 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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:

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