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

Introduction

CAS No. :	106939-34-8	MDL No. :	MFCD09030626
Formula :	C15H13F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TZSXJUSNOOBBOP-ZETCQYMHSA-N
M.W :	309.26	Pubchem ID :	834957
Synonyms :		Chemical Name :	(S)-Ethyl 9,10-difluoro-3-methyl-7-oxo-3,7-dihydro-2H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.66
TPSA :	57.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	3.25
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.28
Solubility :	0.162 mg/ml ; 0.000523 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.281 mg/ml ; 0.000907 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0172 mg/ml ; 0.0000556 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

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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