5-Nitroquinolin-8-ol

Introduction

CAS No. :	4008-48-4	MDL No. :	MFCD00006791
Formula :	C9H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJIWZDNTCBHXAL-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	19910
Synonyms :	8-Hydroxy-5-nitroquinoline;5-Nitro-8-quinolinol;Nitroxoline, 5-nitrox, 5-NOK, Cysto-saar plus, Nibiol;5-Nitro-8-hydroxyquinoline;5-nitroquinolin-8-ol	Chemical Name :	5-Nitroquinolin-8-ol

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.59
TPSA :	78.94 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 :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.35 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.101 mg/ml ; 0.000532 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.51
Solubility :	0.589 mg/ml ; 0.0031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H301+H311+H331-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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