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

Introduction

CAS No. :	1052686-60-8	MDL No. :	MFCD13182190
Formula :	C11H17BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPIOFBGJGBMTRC-UHFFFAOYSA-N
M.W :	236.08	Pubchem ID :	53440592
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.0
TPSA :	53.47 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 :	No
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.02
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	1.0 mg/ml ; 0.00425 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.42 mg/ml ; 0.00602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.39
Solubility :	0.0971 mg/ml ; 0.000411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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

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