Spiro[benzo[d][1,3]oxazine-4,4'-piperidin]-2(1H)-one hydrochloride

Introduction

CAS No. :	85732-37-2	MDL No. :	MFCD20921943
Formula :	C12H15ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNADLUDHFUAJIK-UHFFFAOYSA-N
M.W :	254.71	Pubchem ID :	13050640
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.89
TPSA :	50.36 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 :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	1.71
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.396 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.871 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0417 mg/ml ; 0.000164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

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

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