1-Bromo-2-methylnaphthalene

Introduction

CAS No. :	2586-62-1	MDL No. :	MFCD00003871
Formula :	C11H9Br	Boiling Point :	No data available
Linear Structure Formula :	C10H6(CH3)Br	InChI Key :	CMIMBQIBIZZZHQ-UHFFFAOYSA-N
M.W :	221.09	Pubchem ID :	75754
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.61
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) :	-4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	4.23
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	4.32
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.49
Solubility :	0.00712 mg/ml ; 0.0000322 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.0253 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.32
Solubility :	0.00106 mg/ml ; 0.0000048 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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