(2-(4-(Methoxycarbonyl)piperidin-1-yl)pyrimidin-5-yl)boronic acid

Introduction

CAS No. :	1536398-19-2	MDL No. :	MFCD28041153
Formula :	C11H16BN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KBNOLNOVDAQIAK-UHFFFAOYSA-N
M.W :	265.07	Pubchem ID :	75201243
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.21
TPSA :	95.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.09
Log Po/w (WLOGP) :	-1.83
Log Po/w (MLOGP) :	-0.91
Log Po/w (SILICOS-IT) :	-1.66
Consensus Log Po/w :	-0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.4
Solubility :	10.6 mg/ml ; 0.0401 mol/l
Class :	Very soluble
Log S (Ali) :	-1.47
Solubility :	9.0 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	20.3 mg/ml ; 0.0766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.69

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

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