113028-17-4|Ethyl 6-fluoro-1-methyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoli

Introduction

CAS No. :	113028-17-4	MDL No. :	MFCD08063938
Formula :	C18H20FN3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWZXETKTFKCCPB-UHFFFAOYSA-N
M.W :	377.43	Pubchem ID :	10249018
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	106.48
TPSA :	88.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	1.69
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.77
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.046 mg/ml ; 0.000122 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0217 mg/ml ; 0.0000575 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.0114 mg/ml ; 0.0000302 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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