954236-44-3 tert-Butyl 3-oxo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	954236-44-3	MDL No. :	MFCD10001421
Formula :	C13H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDSCHYPLQWGQRC-UHFFFAOYSA-N
M.W :	255.31	Pubchem ID :	45158734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.22
TPSA :	55.84 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.77
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	4.18 mg/ml ; 0.0164 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	5.75 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.82 mg/ml ; 0.011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.98

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

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