Ethyl 10-bromoanthracene-9-carboxylate

Introduction

CAS No. :	1089318-91-1	MDL No. :	MFCD22571679
Formula :	C17H13BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CGVWQGPVBMLCSL-UHFFFAOYSA-N
M.W :	329.19	Pubchem ID :	71463822
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.24
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	5.33
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	4.95
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.56
Solubility :	0.000909 mg/ml ; 0.00000276 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.63
Solubility :	0.000764 mg/ml ; 0.00000232 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.000029 mg/ml ; 0.0000000881 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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