4-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)picolinonitrile

Introduction

CAS No. :	577778-58-6	MDL No. :	MFCD17167057
Formula :	C13H8N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBVZQGOVTLIHLH-UHFFFAOYSA-N
M.W :	248.24	Pubchem ID :	5288320
Synonyms :	FYX-051	Chemical Name :	4-(3-(Pyridin-4-yl)-1H-1,2,4-triazol-5-yl)picolinonitrile

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.56
TPSA :	91.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.22
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	-0.13
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.27

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 :	0.521 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.461 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00142 mg/ml ; 0.0000057 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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