930785-40-3 tert-Butyl 1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate

Introduction

CAS No. :	930785-40-3	MDL No. :	MFCD11227065
Formula :	C13H24N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FRROFBJYHIEDPS-UHFFFAOYSA-N
M.W :	256.34	Pubchem ID :	53302318
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.74
TPSA :	50.8 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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	5.61 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-1.32
Solubility :	12.2 mg/ml ; 0.0475 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.95 mg/ml ; 0.0076 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.12

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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