2H-Spiro[benzofuran-3,4'-piperidine]

Introduction

CAS No. :	171-77-7	MDL No. :	MFCD20488777
Formula :	C12H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HEOQEWRIMCDLFB-UHFFFAOYSA-N
M.W :	189.25	Pubchem ID :	15187046
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.5
TPSA :	21.26 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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.32
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.659 mg/ml ; 0.00348 mol/l
Class :	Soluble
Log S (Ali) :	-1.86
Solubility :	2.64 mg/ml ; 0.014 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0274 mg/ml ; 0.000145 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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