1-Hydroxy-8-methoxyanthracene-9,10-dione

Introduction

CAS No. :	5539-66-2	MDL No. :	MFCD00666925
Formula :	C15H10O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWZMLZHLNDNLAD-UHFFFAOYSA-N
M.W :	254.24	Pubchem ID :	620286
Synonyms :		Chemical Name :	1-Hydroxy-8-methoxyanthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.26
TPSA :	63.6 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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0245 mg/ml ; 0.0000963 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.51
Solubility :	0.00789 mg/ml ; 0.000031 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00403 mg/ml ; 0.0000158 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.43

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

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