1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione dihydrochloride

Introduction

CAS No. :	70476-82-3	MDL No. :	MFCD00242943
Formula :	C22H30Cl2N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZAHQPTJLOCWVPG-UHFFFAOYSA-N
M.W :	517.40	Pubchem ID :	51082
Synonyms :	Mitozantrone dihydrochloride;NSC 301739 dihydrochloride;NSC 301739;NCI 301739;Mitoxantrone (hydrochloride);Mitozantrone 2HCl;NSC-301739 2HCl;Mitoxantrone 2HCl	Chemical Name :	1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione dihydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	12
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	133.11
TPSA :	163.18 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 :	Yes
Log Kp (skin permeation) :	-7.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.81

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0362 mg/ml ; 0.00007 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.68
Solubility :	0.00109 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000278 mg/ml ; 0.000000537 mol/l
Class :	Poorly 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:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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