6-Bromo-3-methyl-3,4-dihydro-2H-benzo[e][1,3]oxazin-2-one

Introduction

CAS No. :	309965-30-8	MDL No. :	MFCD06661004
Formula :	C9H8BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RDZNJVWTLNPLDB-UHFFFAOYSA-N
M.W :	242.07	Pubchem ID :	2754996
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 :	0.0
Molar Refractivity :	55.69
TPSA :	29.54 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.297 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.54 mg/ml ; 0.00638 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.167 mg/ml ; 0.000692 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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