2,6-Di(1-pyrazolyl)pyridine

Introduction

CAS No. :	123640-38-0	MDL No. :	MFCD28336856
Formula :	C11H9N5	Boiling Point :	No data available
Linear Structure Formula :	C5H3N(C3N2H3)2	InChI Key :	OMNFEFLKDQUMRN-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	11816656
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.48
TPSA :	48.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.444 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.74 mg/ml ; 0.00822 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.171 mg/ml ; 0.000811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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