2-(Bis(2-(tert-butoxy)-2-oxoethyl)amino)acetic acid

Introduction

CAS No. :	171557-31-6	MDL No. :	MFCD09833730
Formula :	C14H25NO6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEUFNPOTWJNGNL-UHFFFAOYSA-N
M.W :	303.35	Pubchem ID :	10542461
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.79
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.73
TPSA :	93.14 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) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	-0.61
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.68
Solubility :	63.9 mg/ml ; 0.211 mol/l
Class :	Very soluble
Log S (Ali) :	-0.87
Solubility :	40.5 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	7.76 mg/ml ; 0.0256 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

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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