5-Aminonaphthalene-1,4-dione

Introduction

CAS No. :	63038-00-6	MDL No. :	MFCD18976194
Formula :	C10H7NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRIYDLUXFBTENF-UHFFFAOYSA-N
M.W :	173.17	Pubchem ID :	288909
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.65
TPSA :	60.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.53
Consensus Log Po/w :	1.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.958 mg/ml ; 0.00554 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.594 mg/ml ; 0.00343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.612 mg/ml ; 0.00353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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