5-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine

Introduction

CAS No. :	1402672-77-8	MDL No. :	MFCD31698815
Formula :	C8H8BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BIGYOTCGUIPBKO-UHFFFAOYSA-N
M.W :	214.06	Pubchem ID :	83821402
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.76
TPSA :	21.26 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.193 mg/ml ; 0.000902 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.803 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0539 mg/ml ; 0.000252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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