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

Introduction

CAS No. :	957198-30-0	MDL No. :	MFCD07368246
Formula :	C14H22BN3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNVAYPJNFUXYII-UHFFFAOYSA-N
M.W :	291.15	Pubchem ID :	16414213
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	84.23
TPSA :	56.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.27
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.87 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	2.54 mg/ml ; 0.00871 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.108 mg/ml ; 0.000371 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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