2-(Benzyloxy)-1,3,5-tribromobenzene

Introduction

CAS No. :	88486-72-0	MDL No. :	MFCD00093101
Formula :	C13H9Br3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AVIFETXUEKGOSB-UHFFFAOYSA-N
M.W :	420.92	Pubchem ID :	3703833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
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 :	80.52
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	5.46
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	5.28
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	4.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.21
Solubility :	0.000257 mg/ml ; 0.000000611 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.41
Solubility :	0.00163 mg/ml ; 0.00000388 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.52
Solubility :	0.0000127 mg/ml ; 0.0000000303 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.9

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P273-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335-H413	Packing Group:
GHS Pictogram:

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