(Z)-7-(3-(Aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8

Introduction

CAS No. :	210353-53-0	MDL No. :	MFCD08277637
Formula :	C19H24FN5O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	485.49	Pubchem ID :	-
Synonyms :	LB-20304a;SB-265805S;Gemifloxacin (mesylate);LB20304 mesylate;SB265805 mesylate	Chemical Name :	(Z)-7-(3-(Aminomethyl)-4-(methoxyimino)pyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid methanesulfonic acid salt

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.47
Num. rotatable bonds :	5
Num. H-bond acceptors :	11.0
Num. H-bond donors :	3.0
Molar Refractivity :	120.87
TPSA :	185.79 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	-1.58
Log Po/w (WLOGP) :	1.53
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.7

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	8.66 mg/ml ; 0.0178 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	7.46 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.02
Solubility :	0.468 mg/ml ; 0.000964 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P260-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H341-H361-H373	Packing Group:	N/A
GHS Pictogram:

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