1,4-Bis(methylamino)anthracene-9,10-dione

Introduction

CAS No. :	2475-44-7	MDL No. :	MFCD00001198
Formula :	C16H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QOSTVEDABRQTSU-UHFFFAOYSA-N
M.W :	266.29	Pubchem ID :	17189
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	78.36
TPSA :	58.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.00784 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.27
Solubility :	0.00144 mg/ml ; 0.00000541 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000201 mg/ml ; 0.000000755 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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