tert-Butyl 7-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

Introduction

CAS No. :	1408075-90-0	MDL No. :	MFCD23105989
Formula :	C11H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KMHUVVBPRISZRL-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	72208063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.61
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	15.8 mg/ml ; 0.0695 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	28.6 mg/ml ; 0.126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	9.01 mg/ml ; 0.0396 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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