3-Fluoroquinoline-6-carboxylic acid

Introduction

CAS No. :	1824275-93-5	MDL No. :	MFCD28133464
Formula :	C10H6FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGMPHWCCPCEPTP-UHFFFAOYSA-N
M.W :	191.16	Pubchem ID :	86583082
Synonyms :

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 :	48.66
TPSA :	50.19 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.373 mg/ml ; 0.00195 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.46 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0842 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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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