1-Bromo-2-(3-chlorophenoxy)benzene

Introduction

CAS No. :	1426805-09-5	MDL No. :	MFCD28130112
Formula :	C12H8BrClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGGAYCHAGYRSPB-UHFFFAOYSA-N
M.W :	283.55	Pubchem ID :	21558284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	65.67
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) :	-4.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.1
Log Po/w (XLOGP3) :	5.19
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	4.54
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	4.41

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00133 mg/ml ; 0.0000047 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.0021 mg/ml ; 0.0000074 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000216 mg/ml ; 0.00000076 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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