1-Bromo-4-methoxynaphthalene

Introduction

CAS No. :	5467-58-3	MDL No. :	MFCD00155144
Formula :	C11H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XURSAEHRFFSJED-UHFFFAOYSA-N
M.W :	237.09	Pubchem ID :	138521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.14
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) :	-4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	4.14
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	3.52
Log Po/w (SILICOS-IT) :	3.63
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.00898 mg/ml ; 0.0000379 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.04
Solubility :	0.0216 mg/ml ; 0.000091 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.06
Solubility :	0.00207 mg/ml ; 0.00000873 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.42

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

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