9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

Introduction

CAS No. :	81514-40-1	MDL No. :	MFCD20134206
Formula :	C14H17NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNGMGMDGAYWQHD-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	15639114
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	68.92
TPSA :	29.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.24 mg/ml ; 0.00968 mol/l
Class :	Soluble
Log S (Ali) :	-1.18
Solubility :	15.3 mg/ml ; 0.0664 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.25
Solubility :	0.129 mg/ml ; 0.000558 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.36

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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