9-(Bromomethyl)anthracene

Introduction

CAS No. :	2417-77-8	MDL No. :	MFCD00096212
Formula :	C15H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KOWKPLCVFRHICH-UHFFFAOYSA-N
M.W :	271.15	Pubchem ID :	17019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.29
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	4.88
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	4.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.93
Solubility :	0.00322 mg/ml ; 0.0000119 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.2
Solubility :	0.0171 mg/ml ; 0.0000631 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.0
Solubility :	0.0000268 mg/ml ; 0.0000000989 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P362+P364-P405-P501	UN#:	3261
Hazard Statements:	H302+H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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