4,5-Diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Introduction

CAS No. :	13739-02-1	MDL No. :	MFCD00468030
Formula :	C19H12O8	Boiling Point :	-
Linear Structure Formula :	C4H4O2C15H8O6	InChI Key :	TYNLGDBUJLVSMA-UHFFFAOYSA-N
M.W :	368.29	Pubchem ID :	26248
Synonyms :	Diacerhein;Diacetylrhein;SF 277;4,5-Diacetylrhein;DAR	Chemical Name :	4,5-Diacetoxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	89.71
TPSA :	124.04 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 :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	1.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.177 mg/ml ; 0.000479 mol/l
Class :	Soluble
Log S (Ali) :	-4.13
Solubility :	0.0274 mg/ml ; 0.0000745 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00707 mg/ml ; 0.0000192 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine