1,3,8-Trihydroxy-6-methylanthracene-9,10-dione

Introduction

CAS No. :	518-82-1	MDL No. :	MFCD00001207
Formula :	C15H10O5	Boiling Point :	-
Linear Structure Formula :	C6H2OHCH3COCOC6H2OHOH	InChI Key :	-
M.W :	270.24	Pubchem ID :	-
Synonyms :	Frangula emodin;Archin;rheum emodin, 3-methyl-1,6,8-trihydroxyanthraquinone, Schuttgelb, and Persian Berry Lake.;HSDB 7093;Emodol;Schuttgelb;NSC 622947;NSC 408120;Frangulic Acid	Chemical Name :	1,3,8-Trihydroxy-6-methylanthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.78
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	1.89
Log Po/w (MLOGP) :	0.36
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0574 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-4.37
Solubility :	0.0117 mg/ml ; 0.0000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0336 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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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