2,6-Bis(benzimidazol-2-yl)pyridine

Introduction

CAS No. :	28020-73-7	MDL No. :	MFCD00134500
Formula :	C19H13N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JBKICBDXAZNSKA-UHFFFAOYSA-N
M.W :	311.34	Pubchem ID :	738986
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.41
TPSA :	70.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	4.17
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.47
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.00967 mg/ml ; 0.0000311 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.53
Solubility :	0.00911 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.07
Solubility :	0.00000265 mg/ml ; 0.0000000085 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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