(S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid

Introduction

CAS No. :	117833-18-8	MDL No. :	MFCD00236746
Formula :	C10H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NKNPTCBHHPHSEA-ZETCQYMHSA-N
M.W :	231.25	Pubchem ID :	7019596
Synonyms :		Chemical Name :	(S)-2-Acetamido-4-(tert-butoxy)-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.28
TPSA :	92.7 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	-0.02
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	36.7 mg/ml ; 0.159 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	7.71 mg/ml ; 0.0333 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	23.0 mg/ml ; 0.0995 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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

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