1234616-51-3 tert-Butyl 7-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate

Introduction

CAS No. :	1234616-51-3	MDL No. :	MFCD18325190
Formula :	C11H18N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRALTYPUIGPWFA-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	56777107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.94
TPSA :	58.64 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.62
Log Po/w (SILICOS-IT) :	0.75
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	19.8 mg/ml ; 0.0876 mol/l
Class :	Very soluble
Log S (Ali) :	-0.8
Solubility :	35.6 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	4.38 mg/ml ; 0.0194 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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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