5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinamide

Introduction

CAS No. :	1257553-74-4	MDL No. :	MFCD11878212
Formula :	C12H17BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRPJHELKCIKBLE-UHFFFAOYSA-N
M.W :	248.09	Pubchem ID :	53398357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.81
TPSA :	74.44 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.15
Solubility :	1.74 mg/ml ; 0.00701 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	1.55 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.22
Solubility :	0.149 mg/ml ; 0.000603 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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