4-(5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl)morpholine

Introduction

CAS No. :	485799-04-0	MDL No. :	MFCD04039874
Formula :	C15H23BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZGDLVKWIZHHWIR-UHFFFAOYSA-N
M.W :	290.17	Pubchem ID :	2795363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	86.44
TPSA :	43.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.342 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.997 mg/ml ; 0.00344 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0457 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

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

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