2,2'-(((3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl)azanediyl)diacetic acid

Introduction

CAS No. :	3952-78-1	MDL No. :	MFCD00001202
Formula :	C19H15NO8	Boiling Point :	-
Linear Structure Formula :	C14H5(O)2(OH)2CH2N(CH2C(O)OH)2	InChI Key :	PWIGYBONXWGOQE-UHFFFAOYSA-N
M.W :	385.32	Pubchem ID :	65132
Synonyms :		Chemical Name :	2,2'-(((3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)methyl)azanediyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	94.43
TPSA :	152.44 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	-0.55
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	6.06 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-2.18
Solubility :	2.54 mg/ml ; 0.00658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.182 mg/ml ; 0.000472 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	3.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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