9-Bromoanthracene

Introduction

CAS No. :	1564-64-3	MDL No. :	MFCD00001243
Formula :	C14H9Br	Boiling Point :	-
Linear Structure Formula :	CH(C2(CH)4)2CBr	InChI Key :	ZIRVQSRSPDUEOJ-UHFFFAOYSA-N
M.W :	257.13	Pubchem ID :	74062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.15
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	5.23
Log Po/w (WLOGP) :	4.76
Log Po/w (MLOGP) :	4.9
Log Po/w (SILICOS-IT) :	4.72
Consensus Log Po/w :	4.47

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.42
Solubility :	0.000978 mg/ml ; 0.0000038 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.98
Solubility :	0.0027 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.000064 mg/ml ; 0.000000249 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P264-P202-P261-P271-P280-P302+P352-P308+P313-P304+P340-P305+P351+P338-P332+P313-P362+P364-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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