9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid

Introduction

CAS No. :	82419-35-0	MDL No. :	MFCD00226106
Formula :	C13H9F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVKWWNNJFKZNJO-UHFFFAOYSA-N
M.W :	281.21	Pubchem ID :	534278
Synonyms :		Chemical Name :	9,10-Difluoro-2,3-dihydro-3-methyl-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.53
TPSA :	68.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	1.23
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.184 mg/ml ; 0.000653 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.209 mg/ml ; 0.000745 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.195 mg/ml ; 0.000692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.02

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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