1,2-Dihydroxy-9,10-anthracenedione

Introduction

CAS No. :	72-48-0	MDL No. :	MFCD00001201
Formula :	C14H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RGCKGOZRHPZPFP-UHFFFAOYSA-N
M.W :	240.21	Pubchem ID :	6293
Synonyms :	CI-58000;Anthraquinonic;NSC 7212	Chemical Name :	1,2-Dihydroxy-9,10-anthracenedione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	63.8
TPSA :	74.6 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 :	Yes
Log Kp (skin permeation) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	3.16
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.81
Solubility :	0.0369 mg/ml ; 0.000154 mol/l
Class :	Soluble
Log S (Ali) :	-4.4
Solubility :	0.00963 mg/ml ; 0.0000401 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.1
Solubility :	0.0191 mg/ml ; 0.0000794 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312+P330-P501	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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