(S)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6

Introduction

CAS No. :	163680-77-1	MDL No. :	MFCD00913262
Formula :	C17H19FN2O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDHGFPATQWQARM-FJXQXJEOSA-N
M.W :	414.41	Pubchem ID :	6918232
Synonyms :	T-3762;Pazufloxacin methanesulfonate;Pazufloxacin (mesylate);Pazucross;Pazufloxacin mesilate	Chemical Name :	(S)-10-(1-Aminocyclopropyl)-9-fluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid methanesulfonic acid salt

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	2
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	98.09
TPSA :	157.3 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) :	-10.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	0.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	14.0 mg/ml ; 0.0338 mol/l
Class :	Very soluble
Log S (Ali) :	-1.09
Solubility :	33.7 mg/ml ; 0.0812 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.197 mg/ml ; 0.000474 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.7

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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