4-(4-Bromobenzyl)morpholine

Introduction

CAS No. :	132833-51-3	MDL No. :	MFCD00979535
Formula :	C11H14BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KWJZFQQTDGVBOX-UHFFFAOYSA-N
M.W :	256.14	Pubchem ID :	783503
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.12
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.82
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.96
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.232 mg/ml ; 0.000905 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.74 mg/ml ; 0.00678 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.84
Solubility :	0.0367 mg/ml ; 0.000143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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