1,3-Dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione

Introduction

CAS No. :	478-08-0	MDL No. :	MFCD01664482
Formula :	C15H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMIDUPFSOUCLQB-UHFFFAOYSA-N
M.W :	270.24	Pubchem ID :	10163
Synonyms :	NSC 30546	Chemical Name :	1,3-Dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	69.92
TPSA :	94.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.111 mg/ml ; 0.000411 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0269 mg/ml ; 0.0000995 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0322 mg/ml ; 0.000119 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P264-P270-P280-P301+P312+P330-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H302-H350	Packing Group:	Ⅲ
GHS Pictogram:

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