7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-benzo[b][1,4]oxazine

Introduction

CAS No. :	1361110-64-6	MDL No. :	MFCD24038761
Formula :	C14H20BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUGHRUKXHXNOCW-UHFFFAOYSA-N
M.W :	261.12	Pubchem ID :	71464280
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.54
TPSA :	39.72 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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.134 mg/ml ; 0.000513 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.196 mg/ml ; 0.00075 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0119 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.11

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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