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

Introduction

CAS No. :	321724-19-0	MDL No. :	MFCD05155223
Formula :	C10H15BN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSRGGSAGSUEJKQ-UHFFFAOYSA-N
M.W :	206.05	Pubchem ID :	4192667
Synonyms :		Chemical Name :	5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.51
TPSA :	44.24 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) :	1.19
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.65 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.97 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.114 mg/ml ; 0.000553 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

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

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