1,4-Dihydroxyanthracene-9,10-dione

Introduction

CAS No. :	81-64-1	MDL No. :	MFCD00001209
Formula :	C14H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GUEIZVNYDFNHJU-UHFFFAOYSA-N
M.W :	240.21	Pubchem ID :	6688
Synonyms :	1,4-Dihydroxyanthraquinone	Chemical Name :	1,4-Dihydroxyanthracene-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 :	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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.12
Solubility :	0.0181 mg/ml ; 0.0000755 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.91
Solubility :	0.00299 mg/ml ; 0.0000124 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 :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.32

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

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