9,10-Dioxo-9,10-dihydroanthracene-2-carboxylic acid

Introduction

CAS No. :	117-78-2	MDL No. :	MFCD00001231
Formula :	C15H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ASDLSKCKYGVMAI-UHFFFAOYSA-N
M.W :	252.22	Pubchem ID :	67030
Synonyms :		Chemical Name :	9,10-Dioxo-9,10-dihydroanthracene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.71
TPSA :	71.44 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 :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.02
Solubility :	0.0239 mg/ml ; 0.0000949 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.00498 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00602 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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