(1-Methyl-2-oxo-1,2-dihydropyridin-4-yl)boronic acid

Introduction

CAS No. :	1351413-50-7	MDL No. :	MFCD22418629
Formula :	C6H8BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QIFVXSLMFCRLCB-UHFFFAOYSA-N
M.W :	152.94	Pubchem ID :	67814299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.79
TPSA :	62.46 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-1.16
Log Po/w (WLOGP) :	-1.93
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	-1.65
Consensus Log Po/w :	-1.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	61.6 mg/ml ; 0.403 mol/l
Class :	Very soluble
Log S (Ali) :	0.34
Solubility :	335.0 mg/ml ; 2.19 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.37
Solubility :	65.5 mg/ml ; 0.429 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

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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