156028-26-1 5,6,12,13-Tetrachloroanthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone

Introduction

CAS No. :	156028-26-1	MDL No. :	MFCD08056065
Formula :	C24H4Cl4O6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YGRXZLAMYLGXMF-UHFFFAOYSA-N
M.W :	530.10	Pubchem ID :	12138167
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
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 :	127.18
TPSA :	86.74 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) :	-4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	7.0
Log Po/w (WLOGP) :	6.97
Log Po/w (MLOGP) :	5.5
Log Po/w (SILICOS-IT) :	7.98
Consensus Log Po/w :	5.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-7.97
Solubility :	0.00000566 mg/ml ; 0.0000000107 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.64
Solubility :	0.00000122 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.65
Solubility :	0.0000000119 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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