2-(Bromomethyl)naphthalene

Introduction

CAS No. :	939-26-4	MDL No. :	MFCD00004123
Formula :	C11H9Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RUHJZSZTSCSTCC-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	70320
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.78
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	3.58
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	4.01
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0192 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.34
Solubility :	0.101 mg/ml ; 0.000458 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.34
Solubility :	0.00102 mg/ml ; 0.0000046 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P272-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P390-P405-P406-P501	UN#:	3261
Hazard Statements:	H290-H314-H317	Packing Group:	Ⅱ
GHS Pictogram:

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