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

Introduction

CAS No. :	936250-17-8	MDL No. :	MFCD06795654
Formula :	C12H19BN2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RKHZHTLJEUBARP-UHFFFAOYSA-N
M.W :	266.10	Pubchem ID :	16218388
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.49
TPSA :	62.7 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) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	0.79
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.583 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.489 mg/ml ; 0.00184 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0824 mg/ml ; 0.00031 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.26

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

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