76561-16-5 7-Bromo-1H-benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	76561-16-5	MDL No. :	MFCD11113115
Formula :	C8H4BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDGHWWQDMPEMKS-UHFFFAOYSA-N
M.W :	242.03	Pubchem ID :	11521577
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.8
TPSA :	63.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.24
Log Po/w (MLOGP) :	1.75
Log Po/w (SILICOS-IT) :	2.74
Consensus Log Po/w :	1.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.249 mg/ml ; 0.00103 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.542 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0239 mg/ml ; 0.0000989 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319	Packing Group:	N/A
GHS Pictogram:

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