1073559-59-7 Ethyl 3-oxo-2-azaspiro[4.5]decane-8-carboxylate

Introduction

CAS No. :	1073559-59-7	MDL No. :	MFCD20488669
Formula :	C12H19NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIIUIMMFKSQURO-UHFFFAOYSA-N
M.W :	225.28	Pubchem ID :	59455401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.51
TPSA :	55.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.79
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	1.33
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	6.55 mg/ml ; 0.0291 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	6.58 mg/ml ; 0.0292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.613 mg/ml ; 0.00272 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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