(R)-7-(3-Aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic a

Introduction

CAS No. :	405165-61-9	MDL No. :	MFCD14636632
Formula :	C19H22Cl2FN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PMQBICKXAAKXAY-HNCPQSOCSA-N
M.W :	430.30	Pubchem ID :	10224595
Synonyms :	Besifloxacin (hydrochloride);BOL-303224-A;Besifloxacin Hydrochloride	Chemical Name :	(R)-7-(3-Aminoazepan-1-yl)-8-chloro-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	112.83
TPSA :	88.56 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) :	-7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.88
Log Po/w (WLOGP) :	3.92
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.075 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.187 mg/ml ; 0.000435 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0438 mg/ml ; 0.000102 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

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

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