1-Oxa-8-azaspiro[4.5]decan-3-one hydrochloride

Introduction

CAS No. :	133382-42-0	MDL No. :	MFCD13193037
Formula :	C8H14ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FNDQRJDGTZYKAB-UHFFFAOYSA-N
M.W :	191.66	Pubchem ID :	23356729
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.35
TPSA :	38.33 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	0.19
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.26
Solubility :	10.5 mg/ml ; 0.0548 mol/l
Class :	Very soluble
Log S (Ali) :	-0.74
Solubility :	34.9 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.38 mg/ml ; 0.0177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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