7-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine

Introduction

CAS No. :	908268-52-0	MDL No. :	MFCD13177254
Formula :	C13H17BN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZZHAKZUFNIDWIA-UHFFFAOYSA-N
M.W :	244.10	Pubchem ID :	49758473
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.67
TPSA :	35.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	1.63
Log Po/w (MLOGP) :	0.78
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0995 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.16
Solubility :	0.171 mg/ml ; 0.000698 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0497 mg/ml ; 0.000204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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