7-Bromo-2,2-dimethyl-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	894852-01-8	MDL No. :	MFCD11215488
Formula :	C9H9BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWDKWNQIMXGFDK-UHFFFAOYSA-N
M.W :	257.08	Pubchem ID :	57742040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.41
TPSA :	51.22 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) :	-6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	1.11
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.581 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	2.04 mg/ml ; 0.00794 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0342 mg/ml ; 0.000133 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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