7-Hydroxy-3-oxo-3H-phenoxazine 10-oxide

Introduction

CAS No. :	550-82-3	MDL No. :	MFCD00066739
Formula :	C12H7NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLXBWHJQWKZRKG-UHFFFAOYSA-N
M.W :	229.19	Pubchem ID :	11077
Synonyms :	Diazoresorcinol	Chemical Name :	7-Hydroxy-3-oxo-3H-phenoxazine 10-oxide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.29
TPSA :	75.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-0.08
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	0.61
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.47 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.06
Solubility :	19.9 mg/ml ; 0.0867 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.257 mg/ml ; 0.00112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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