6-Bromo-2-methyl-2H-benzo[b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	221311-16-6	MDL No. :	MFCD08446951
Formula :	C9H8BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NUXLDNTZFXDNBA-UHFFFAOYSA-N
M.W :	242.07	Pubchem ID :	22622903
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.77
TPSA :	38.33 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) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	1.97
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.289 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.963 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0548 mg/ml ; 0.000226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine