97928-01-3 7-(Trifluoromethyl)-1H-benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	97928-01-3	MDL No. :	MFCD21946140
Formula :	C9H4F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AJVKTPKCOKFIAS-UHFFFAOYSA-N
M.W :	231.13	Pubchem ID :	11579530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.11
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.65
Log Po/w (MLOGP) :	2.04
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.314 mg/ml ; 0.00136 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.329 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.04
Solubility :	0.0211 mg/ml ; 0.0000912 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P271-P260-P280	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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