6-Bromo-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine

Introduction

CAS No. :	959992-62-2	MDL No. :	MFCD09834129
Formula :	C7H7BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTGDCHNSXQUISE-UHFFFAOYSA-N
M.W :	215.05	Pubchem ID :	20824376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.56
TPSA :	34.15 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.342 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.12 mg/ml ; 0.00523 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.128 mg/ml ; 0.000593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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

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