2,6-Diaminoanthracene-9,10-dione

Introduction

CAS No. :	131-14-6	MDL No. :	MFCD00001234
Formula :	C14H10N2O2	Boiling Point :	-
Linear Structure Formula :	H2NC14H6O2(NH2)	InChI Key :	WQOWBWVMZPPPGX-UHFFFAOYSA-N
M.W :	238.24	Pubchem ID :	8557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	68.56
TPSA :	86.18 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0812 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (Ali) :	-4.09
Solubility :	0.0194 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.53
Solubility :	0.007 mg/ml ; 0.0000294 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.18

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

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