6,9-Bis((2-aminoethyl)amino)benzo[g]isoquinoline-5,10-dione dimaleate

Introduction

CAS No. :	144675-97-8	MDL No. :	MFCD00920108
Formula :	C25H27N5O10	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	557.51	Pubchem ID :	-
Synonyms :	Pixantrone (maleate);Pixantrone Maleate;BBR 2778	Chemical Name :	6,9-Bis((2-aminoethyl)amino)benzo[g]isoquinoline-5,10-dione dimaleate

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.16
Num. rotatable bonds :	10
Num. H-bond acceptors :	13.0
Num. H-bond donors :	8.0
Molar Refractivity :	140.01
TPSA :	272.33 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) :	-12.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	-4.46
Log Po/w (WLOGP) :	-0.36
Log Po/w (MLOGP) :	-2.52
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	-0.66

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	498.0 mg/ml ; 0.894 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	127.0 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-5.85
Solubility :	0.000784 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H341-H361	Packing Group:	N/A
GHS Pictogram:

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