4-(2-Fluoro-4-nitrophenoxy)quinolin-7-ol

Introduction

CAS No. :	1394820-98-4	MDL No. :	MFCD28142879
Formula :	C15H9FN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ORSCRIJOVRKFEO-UHFFFAOYSA-N
M.W :	300.24	Pubchem ID :	135742175
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.06
TPSA :	88.17 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	3.29
Log Po/w (WLOGP) :	4.2
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.11
Solubility :	0.0231 mg/ml ; 0.0000768 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00458 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00279 mg/ml ; 0.00000929 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.33

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

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