1211526-53-2 2-(tert-Butoxycarbonyl)-2-azaspiro[3.3]heptane-6-carboxylic acid

Introduction

CAS No. :	1211526-53-2	MDL No. :	MFCD17016194
Formula :	C12H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZAAHQWPPBNUQR-UHFFFAOYSA-N
M.W :	241.28	Pubchem ID :	46930466
Synonyms :		Chemical Name :	2-(tert-Butoxycarbonyl)-2-azaspiro[3.3]heptane-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.6
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	0.76
Consensus Log Po/w :	1.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	4.66 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-2.01
Solubility :	2.34 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.92
Solubility :	29.3 mg/ml ; 0.122 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:	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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