1,8-Dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione

Introduction

CAS No. :	481-72-1	MDL No. :	MFCD00017373
Formula :	C15H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDQWDHRMZQUTBA-UHFFFAOYSA-N
M.W :	270.24	Pubchem ID :	10207
Synonyms :	Rhabarberone;3-Hydroxymethylchrysazine;NSC 38628	Chemical Name :	1,8-Dihydroxy-3-(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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	2.42
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.246 mg/ml ; 0.000912 mol/l
Class :	Soluble
Log S (Ali) :	-3.43
Solubility :	0.1 mg/ml ; 0.00037 mol/l
Class :	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 :	2.6

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

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