1-(6-Bromonaphthalen-2-yl)ethanone

Introduction

CAS No. :	1590-25-6	MDL No. :	MFCD00126480
Formula :	C12H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZDOTHVVSQOCJO-UHFFFAOYSA-N
M.W :	249.10	Pubchem ID :	12433082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.84
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.42
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.8
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.98
Consensus Log Po/w :	3.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.08
Solubility :	0.0206 mg/ml ; 0.0000825 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.59
Solubility :	0.0635 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00135 mg/ml ; 0.00000542 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.07

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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