tert-Butyl 4-(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)piperazine-1-carboxylate

Introduction

CAS No. :	940284-98-0	MDL No. :	MFCD07781250
Formula :	C19H31BN4O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YODSUBUWTUTLAZ-UHFFFAOYSA-N
M.W :	390.28	Pubchem ID :	46739020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.71
TPSA :	77.02 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 :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.113 mg/ml ; 0.00029 mol/l
Class :	Soluble
Log S (Ali) :	-3.56
Solubility :	0.109 mg/ml ; 0.000278 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0535 mg/ml ; 0.000137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.77

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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