7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Introduction

CAS No. :	86393-33-1	MDL No. :	MFCD00792458
Formula :	C13H9ClFNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ISPVACVJFUIDPD-UHFFFAOYSA-N
M.W :	281.67	Pubchem ID :	483180
Synonyms :	Ciprofloxacin Impurity A;Q-Acid	Chemical Name :	7-Chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.9
TPSA :	59.3 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.8
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.132 mg/ml ; 0.000467 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.16 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0633 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P273-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302-H412	Packing Group:	N/A
GHS Pictogram:

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