(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)(piperidin-1-yl)methanone

Introduction

CAS No. :	215923-54-9	MDL No. :	MFCD01860868
Formula :	C14H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJUNPHMOGNFFOS-UHFFFAOYSA-N
M.W :	247.29	Pubchem ID :	2890
Synonyms :		Chemical Name :	(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)(piperidin-1-yl)methanone

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.43
TPSA :	38.77 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	1.09
Log Po/w (WLOGP) :	1.7
Log Po/w (MLOGP) :	1.67
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.65 mg/ml ; 0.00669 mol/l
Class :	Soluble
Log S (Ali) :	-1.5
Solubility :	7.88 mg/ml ; 0.0319 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.193 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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