tert-Butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-benzo[b][1,4]oxazine-4(3H)-carboxylate

Introduction

CAS No. :	1161362-35-1	MDL No. :	MFCD16036418
Formula :	C19H28BNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FEZPAKAAFAMGRA-UHFFFAOYSA-N
M.W :	361.24	Pubchem ID :	59418692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.38
TPSA :	57.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	1.79
Log Po/w (SILICOS-IT) :	1.88
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.13
Solubility :	0.0269 mg/ml ; 0.0000744 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.28
Solubility :	0.0189 mg/ml ; 0.0000523 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.0121 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

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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