3-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-imidazo[4,5-b]pyridine

Introduction

CAS No. :	1257554-02-1	MDL No. :	MFCD11857689
Formula :	C13H18BN3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPIHDNDJLVIFGB-UHFFFAOYSA-N
M.W :	259.11	Pubchem ID :	46736783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.54
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.27
TPSA :	49.17 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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.27
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.87

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 :	0.415 mg/ml ; 0.0016 mol/l
Class :	Soluble
Log S (Ali) :	-2.34
Solubility :	1.19 mg/ml ; 0.0046 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0513 mg/ml ; 0.000198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.06

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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