8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride

Introduction

CAS No. :	5053-08-7	MDL No. :	MFCD00133315
Formula :	C15H21ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIKFLLIUPUVONI-UHFFFAOYSA-N
M.W :	296.79	Pubchem ID :	68626
Synonyms :	Fenspiride (hydrochloride);Decaspiride;Fenspiride hydrochloride	Chemical Name :	8-Phenethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.84
TPSA :	41.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0886 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.112 mg/ml ; 0.000377 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.16
Solubility :	0.0208 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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