2-Hydroxyanthracene-9,10-dione

Introduction

CAS No. :	605-32-3	MDL No. :	MFCD00027374
Formula :	C14H8O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GCDBEYOJCZLKMC-UHFFFAOYSA-N
M.W :	224.21	Pubchem ID :	11796
Synonyms :	2-hydroxy-9,10-Anthraquinone;NSC 2595;β-Hydroxyanthraquinone;2-hATQ	Chemical Name :	2-Hydroxyanthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.77
TPSA :	54.37 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 :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	3.64
Log Po/w (WLOGP) :	2.17
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.05
Solubility :	0.0202 mg/ml ; 0.00009 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.00759 mg/ml ; 0.0000339 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.67
Solubility :	0.00474 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.15

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P362+P364-P403+P233-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H411	Packing Group:	Ⅲ
GHS Pictogram:

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