321-69-7 6-Fluoro-2H-benzo[d][1,3]oxazine-2,4(1H)-dione

Introduction

CAS No. :	321-69-7	MDL No. :	MFCD03300719
Formula :	C8H4FNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UBKGOWGNYKVYEF-UHFFFAOYSA-N
M.W :	181.12	Pubchem ID :	288560
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.06
TPSA :	63.07 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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.05 mg/ml ; 0.00578 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.66 mg/ml ; 0.00916 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0682 mg/ml ; 0.000377 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.59

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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