Anthracene-9,10-dione

Introduction

CAS No. :	84-65-1	MDL No. :	MFCD00001188
Formula :	C14H8O2	Boiling Point :	-
Linear Structure Formula :	OC(C6H4)2CO	InChI Key :	RZVHIXYEVGDQDX-UHFFFAOYSA-N
M.W :	208.21	Pubchem ID :	6780
Synonyms :	anthracenedione;dioxoanthracene;Anthradione	Chemical Name :	Anthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	16
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 :	59.75
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	2.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0314 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0341 mg/ml ; 0.000164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.25
Solubility :	0.00117 mg/ml ; 0.00000564 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P261-P272-P280-P302+P352-P308+P313-P333+P313-P405-P501	UN#:	N/A
Hazard Statements:	H317-H350	Packing Group:	N/A
GHS Pictogram:

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