Ethyl 6,7-difluoro-1-methyl-4-oxo-1,4-dihydro-[1,3]thiazeto[3,2-a]quinoline-3-carboxylate

Introduction

CAS No. :	113046-72-3	MDL No. :	MFCD08063939
Formula :	C14H11F2NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUJUEXKIHKGFTH-UHFFFAOYSA-N
M.W :	311.30	Pubchem ID :	10380740
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.08
TPSA :	73.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.6
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0287 mg/ml ; 0.0000923 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.57
Solubility :	0.00832 mg/ml ; 0.0000267 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0141 mg/ml ; 0.0000452 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.33

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

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