2-Heptyl-3-hydroxyquinolin-4(1H)-one

Introduction

CAS No. :	108985-27-9	MDL No. :	MFCD07437949
Formula :	C16H21NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	259.34	Pubchem ID :	-
Synonyms :	PQS;Pseudomonas Quinolone Signal	Chemical Name :	2-Heptyl-3-hydroxyquinolin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.87
TPSA :	49.66 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) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.8
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	4.46
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0542 mg/ml ; 0.000209 mol/l
Class :	Soluble
Log S (Ali) :	-4.54
Solubility :	0.00753 mg/ml ; 0.000029 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00178 mg/ml ; 0.00000687 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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