1,8-Dihydroxy-3-methylanthracene-9,10-dione

Introduction

CAS No. :	481-74-3	MDL No. :	MFCD00001208
Formula :	C15H10O4	Boiling Point :	-
Linear Structure Formula :	HOC6H3(CO)2C6H2(CH3)OH	InChI Key :	LQGUBLBATBMXHT-UHFFFAOYSA-N
M.W :	254.24	Pubchem ID :	10208
Synonyms :	Chrysophanic acid;NSC 37132;Turkey Rhubarb;NSC 646567	Chemical Name :	1,8-Dihydroxy-3-methylanthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.76
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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	3.53
Log Po/w (WLOGP) :	2.18
Log Po/w (MLOGP) :	0.92
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0198 mg/ml ; 0.0000781 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.78
Solubility :	0.00421 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00832 mg/ml ; 0.0000327 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

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

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