3-Bromo-7H-benz[de]anthracene-7-one

Introduction

CAS No. :	81-96-9	MDL No. :	MFCD00021094
Formula :	C17H9BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVECFEIAZAKUNF-UHFFFAOYSA-N
M.W :	309.16	Pubchem ID :	6696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.52
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) :	-4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	5.5
Log Po/w (WLOGP) :	4.81
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	5.33
Consensus Log Po/w :	4.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.84
Solubility :	0.000442 mg/ml ; 0.00000143 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.62
Solubility :	0.000747 mg/ml ; 0.00000242 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.59
Solubility :	0.000008 mg/ml ; 0.0000000259 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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