2-Bromo-6-butoxynaphthalene

Introduction

CAS No. :	66217-20-7	MDL No. :	MFCD01568860
Formula :	C14H15BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LIQQRPRDWMYCPK-UHFFFAOYSA-N
M.W :	279.17	Pubchem ID :	3798414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.56
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	5.09
Log Po/w (WLOGP) :	4.78
Log Po/w (MLOGP) :	4.3
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	4.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.98
Solubility :	0.00295 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.03
Solubility :	0.00262 mg/ml ; 0.0000094 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000152 mg/ml ; 0.000000545 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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