50637-83-7|2-Bromo-1-(6-bromonaphthalen-2-yl)ethanone

Introduction

CAS No. :	50637-83-7	MDL No. :	MFCD24186238
Formula :	C12H8Br2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CVLAZUXWINTOCV-UHFFFAOYSA-N
M.W :	328.00	Pubchem ID :	12698898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.71
TPSA :	17.07 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.18
Log Po/w (MLOGP) :	3.82
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.97
Solubility :	0.00352 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.41
Solubility :	0.0127 mg/ml ; 0.0000386 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.11
Solubility :	0.000258 mg/ml ; 0.000000785 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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