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

Introduction

CAS No. :	478-43-3	MDL No. :	MFCD00009618
Formula :	C15H8O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCDLCPWAQCPTKC-UHFFFAOYSA-N
M.W :	284.22	Pubchem ID :	10168
Synonyms :	Rheic Acid;Rhubarb yellow;Rheic acid, Cassic acid;Rheinic Acid;NSC 38629;Monorhein	Chemical Name :	4,5-Dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.75
TPSA :	111.9 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 :	Yes
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.57
Log Po/w (MLOGP) :	0.29
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.36
Solubility :	0.123 mg/ml ; 0.000433 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0173 mg/ml ; 0.0000609 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.46
Solubility :	0.0979 mg/ml ; 0.000344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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