4,4'-Oxybis(bromobenzene)

Introduction

CAS No. :	2050-47-7	MDL No. :	MFCD00000095
Formula :	C12H8Br2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YAWIAFUBXXPJMQ-UHFFFAOYSA-N
M.W :	328.00	Pubchem ID :	16305
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 :	68.36
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) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	4.1
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	4.67
Log Po/w (SILICOS-IT) :	4.38
Consensus Log Po/w :	4.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00397 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.0
Solubility :	0.0328 mg/ml ; 0.0001 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.33
Solubility :	0.000152 mg/ml ; 0.000000465 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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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