2-Bromo-13,13-dimethyl-6H-indeno[1,2-b]anthracene-6,11(13H)-dione

Introduction

CAS No. :	1196107-73-9	MDL No. :	MFCD20275103
Formula :	C23H15BrO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NREMKCAHBDRWFB-UHFFFAOYSA-N
M.W :	403.27	Pubchem ID :	58175361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.13
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.39
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	6.06
Log Po/w (WLOGP) :	5.53
Log Po/w (MLOGP) :	4.33
Log Po/w (SILICOS-IT) :	6.77
Consensus Log Po/w :	5.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.67
Solubility :	0.0000861 mg/ml ; 0.000000214 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.56
Solubility :	0.000112 mg/ml ; 0.000000278 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.57
Solubility :	0.00000011 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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