1-(Benzyloxy)-4-bromo-2-methoxybenzene

Introduction

CAS No. :	63057-72-7	MDL No. :	MFCD00092521
Formula :	C14H13BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AEGJXXCGTFMRGY-UHFFFAOYSA-N
M.W :	293.16	Pubchem ID :	3613128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.61
TPSA :	18.46 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) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.05
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.47
Solubility :	0.00999 mg/ml ; 0.0000341 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0212 mg/ml ; 0.0000722 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.03
Solubility :	0.000273 mg/ml ; 0.000000931 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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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