tert-Butyl 8-oxo-3,9-diazaspiro[5.5]undecane-3-carboxylate

Introduction

CAS No. :	1061731-86-9	MDL No. :	MFCD13184372
Formula :	C14H24N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NICATZPYVMNDQX-UHFFFAOYSA-N
M.W :	268.35	Pubchem ID :	73013919
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.36
TPSA :	58.64 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.73 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	3.27 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.54
Solubility :	0.767 mg/ml ; 0.00286 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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