3H-Spiro[isobenzofuran-1,4'-piperidin]-3-one

Introduction

CAS No. :	37663-46-0	MDL No. :	MFCD11045415
Formula :	C12H13NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RNMPNVBLQHYANU-UHFFFAOYSA-N
M.W :	203.24	Pubchem ID :	9834255
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.48
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.04 mg/ml ; 0.00512 mol/l
Class :	Soluble
Log S (Ali) :	-1.83
Solubility :	3.01 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.73
Solubility :	0.0377 mg/ml ; 0.000185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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