6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine

Introduction

CAS No. :	1314137-24-0	MDL No. :	MFCD26403534
Formula :	C12H16BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IVGGHSWKRUSCTF-UHFFFAOYSA-N
M.W :	245.09	Pubchem ID :	77231051
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 :	0.0
Molar Refractivity :	69.46
TPSA :	48.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	0.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.232 mg/ml ; 0.000946 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.376 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.118 mg/ml ; 0.000481 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

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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