1-Bromo-4-(phenylmethoxy)benzene

Introduction

CAS No. :	6793-92-6	MDL No. :	MFCD00028016
Formula :	C13H11BrO	Boiling Point :	-
Linear Structure Formula :	C6H5CH2OC6H4Br	InChI Key :	OUQSGILAXUXMGI-UHFFFAOYSA-N
M.W :	263.13	Pubchem ID :	138835
Synonyms :		Chemical Name :	1-Bromo-4-(phenylmethoxy)benzene

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.12
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.69
Solubility :	0.0054 mg/ml ; 0.0000205 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.39
Solubility :	0.0106 mg/ml ; 0.0000404 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.91
Solubility :	0.000321 mg/ml ; 0.00000122 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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