1,8-Dichloroanthracene-9,10-dione

Introduction

CAS No. :	82-43-9	MDL No. :	MFCD00001191
Formula :	C14H6Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBQNYYXVDQUKIU-UHFFFAOYSA-N
M.W :	277.10	Pubchem ID :	6708
Synonyms :		Chemical Name :	1,8-Dichloroanthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.77
TPSA :	34.14 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) :	-4.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	3.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.89
Solubility :	0.00355 mg/ml ; 0.0000128 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00312 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.0000932 mg/ml ; 0.000000337 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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