2-(Bromomethyl)anthracene-9,10-dione

Introduction

CAS No. :	7598-10-9	MDL No. :	MFCD00042958
Formula :	C15H9BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FCETXLHFBYOVCV-UHFFFAOYSA-N
M.W :	301.13	Pubchem ID :	344452
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.59
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	4.56
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.74
Solubility :	0.00553 mg/ml ; 0.0000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.55
Solubility :	0.00841 mg/ml ; 0.0000279 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.49
Solubility :	0.0000979 mg/ml ; 0.000000325 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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