118129-60-5 5,12-Dibromoanthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone

Introduction

CAS No. :	118129-60-5	MDL No. :	MFCD11870875
Formula :	C24H6Br2O6	Boiling Point :	-
Linear Structure Formula :	C24H6O2(O)4Br2	InChI Key :	WPBVUAVIGWNDGT-UHFFFAOYSA-N
M.W :	550.11	Pubchem ID :	11103604
Synonyms :		Chemical Name :	5,12-Dibromoanthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	122.54
TPSA :	86.74 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	5.88
Log Po/w (WLOGP) :	5.88
Log Po/w (MLOGP) :	5.03
Log Po/w (SILICOS-IT) :	6.78
Consensus Log Po/w :	5.16

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.42
Solubility :	0.000021 mg/ml ; 0.0000000382 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.47
Solubility :	0.0000185 mg/ml ; 0.0000000335 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.86
Solubility :	0.0000000754 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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