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

Introduction

CAS No. :	364794-82-1	MDL No. :	MFCD04440854
Formula :	C18H28BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCGBEMSMXAGTSD-UHFFFAOYSA-N
M.W :	317.23	Pubchem ID :	5234063
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.7
TPSA :	30.93 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) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	2.56
Consensus Log Po/w :	1.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0961 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.231 mg/ml ; 0.000729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.97
Solubility :	0.00338 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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