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

Introduction

CAS No. :	65271-80-9	MDL No. :
Formula :	C22H28N4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKZJGLLVHKMTCM-UHFFFAOYSA-N
M.W :	444.48	Pubchem ID :	4212
Synonyms :	Mitozantrone;NSC 301739	Chemical Name :	1,4-Dihydroxy-5,8-bis((2-((2-hydroxyethyl)amino)ethyl)amino)anthracene-9,10-dione

Physicochemical Properties

Num. heavy atoms :	32
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 :	119.18
TPSA :	163.18 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	-0.52
Log Po/w (MLOGP) :	-1.69
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	0.69

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.864 mg/ml ; 0.00194 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0429 mg/ml ; 0.0000965 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000239 mg/ml ; 0.000000537 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.61

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P273-P308+P313	UN#:	3077
Hazard Statements:	H350-H410	Packing Group:	Ⅲ
GHS Pictogram:

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