7-((2-Bromo-5-chlorobenzyl)oxy)-3,4-dihydronaphthalen-1(2H)-one

Introduction

CAS No. :	1378388-19-2	MDL No. :	MFCD30478820
Formula :	C17H14BrClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MMKIEEGFUOAIAU-UHFFFAOYSA-N
M.W :	365.65	Pubchem ID :	69672813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.24
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.98
TPSA :	26.3 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) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.46
Log Po/w (XLOGP3) :	4.81
Log Po/w (WLOGP) :	5.05
Log Po/w (MLOGP) :	4.08
Log Po/w (SILICOS-IT) :	5.76
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.36
Solubility :	0.00159 mg/ml ; 0.00000434 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00294 mg/ml ; 0.00000804 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.47
Solubility :	0.0000122 mg/ml ; 0.0000000335 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

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

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