1-Aminoanthracene-9,10-dione

Introduction

CAS No. :	82-45-1	MDL No. :	MFCD00001213
Formula :	C14H9NO2	Boiling Point :	No data available
Linear Structure Formula :	C6H4(CO)2C6H3NH2	InChI Key :	KHUFHLFHOQVFGB-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	6710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.15
TPSA :	60.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0176 mg/ml ; 0.000079 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.7
Solubility :	0.0045 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00287 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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