1127-45-3|8-Hydroxyquinoline 1-oxide

Introduction

CAS No. :	1127-45-3	MDL No. :	MFCD00006739
Formula :	C9H7NO2	Boiling Point :	-
Linear Structure Formula :	C9H6NO(OH)	InChI Key :	FJKUOCCQEBLPNX-UHFFFAOYSA-N
M.W :	161.16	Pubchem ID :	14312
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.13
TPSA :	45.69 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) :	-6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	1.18
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	0.66
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.71
Solubility :	3.11 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.94
Solubility :	18.7 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	3.08 mg/ml ; 0.0191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

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

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