1-Bromo-3-phenoxybenzene

Introduction

CAS No. :	6876-00-2	MDL No. :	MFCD00474520
Formula :	C12H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AHDAKFFMKLQPTD-UHFFFAOYSA-N
M.W :	249.10	Pubchem ID :	96165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.66
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00302 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00457 mg/ml ; 0.0000183 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.51
Solubility :	0.000766 mg/ml ; 0.00000308 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.02

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P273-P280-P305+P351+P338	UN#:	3082
Hazard Statements:	H315-H317-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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