2-Methyl-8-(pyridin-2-yl)benzofuro[2,3-b]pyridine

Introduction

CAS No. :	1609373-99-0	MDL No. :	MFCD31558346
Formula :	C17H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FWPBAMJQXFZXGY-UHFFFAOYSA-N
M.W :	260.29	Pubchem ID :	86718307
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.71
TPSA :	38.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.92
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.56
Solubility :	0.00716 mg/ml ; 0.0000275 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.44
Solubility :	0.00953 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000195 mg/ml ; 0.000000075 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.97

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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