2-Heptyl-4-hydroxyquinolin-1-ium-1-olate

Introduction

CAS No. :	341-88-8	MDL No. :	MFCD00057295
Formula :	C16H21NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICTVCUOZYWNYHM-UHFFFAOYSA-N
M.W :	259.34	Pubchem ID :	1561
Synonyms :	KF8940;2-heptyl-4-hydroxyquinoline-N-oxide;Pyo II;N-oxo-2-heptyl-4-Hydroxyquinoline	Chemical Name :	2-Heptyl-4-hydroxyquinolin-1-ium-1-olate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	80.94
TPSA :	45.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.3
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0212 mg/ml ; 0.0000818 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.87
Solubility :	0.00351 mg/ml ; 0.0000135 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.55
Solubility :	0.00734 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H312-H315-H319	Packing Group:
GHS Pictogram:

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