tert-Butyl 7-bromo-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate

Introduction

CAS No. :	1220039-59-7	MDL No. :	MFCD12913754
Formula :	C13H16BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTHGOQVVMDXWCZ-UHFFFAOYSA-N
M.W :	314.18	Pubchem ID :	18008962
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.6
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.0503 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0803 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0547 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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