1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

Introduction

CAS No. :	86393-32-0	MDL No. :	MFCD00242856
Formula :	C17H21ClFN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ARPUHYJMCVWYCZ-UHFFFAOYSA-N
M.W :	385.82	Pubchem ID :	62998
Synonyms :	Bay-09867 hydrochloride monohydrate;Ciprofloxacin hydrochloride hydrate;Ciprofloxacin HCl monohydrate	Chemical Name :	1-Cyclopropyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid hydrochloride hydrate

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	105.26
TPSA :	83.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.9
Consensus Log Po/w :	0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	5.5 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	113.0 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.121 mg/ml ; 0.000313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.69

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P270-P264-P308+P311-P405	UN#:	N/A
Hazard Statements:	H371	Packing Group:	N/A
GHS Pictogram:

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