(1H-Pyrazolo[3,4-b]pyridin-5-yl)boronic acid

Introduction

CAS No. :	1417985-25-1	MDL No. :	MFCD18250847
Formula :	C6H6BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JXIUBXRQKVVTPI-UHFFFAOYSA-N
M.W :	162.94	Pubchem ID :	72213589
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.71
TPSA :	82.03 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) :	-7.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.28
Log Po/w (WLOGP) :	-1.36
Log Po/w (MLOGP) :	-1.12
Log Po/w (SILICOS-IT) :	-1.02
Consensus Log Po/w :	-0.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	11.2 mg/ml ; 0.0687 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	16.9 mg/ml ; 0.104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.42
Solubility :	6.19 mg/ml ; 0.038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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