5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[3,4-b]pyridine

Introduction

CAS No. :	1093819-50-1	MDL No. :	MFCD09832892
Formula :	C12H16BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TZNNEHGHACAHPF-UHFFFAOYSA-N
M.W :	245.09	Pubchem ID :	51051672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.36
TPSA :	60.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.34
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.391 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.512 mg/ml ; 0.00209 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0176 mg/ml ; 0.0000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

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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