4,4'-(1H-1,2,4-Triazole-3,5-diyl)dipyridine

Introduction

CAS No. :	4329-78-6	MDL No. :	MFCD06297778
Formula :	C12H9N5	Boiling Point :	-
Linear Structure Formula :	(C5H4N)2C2HN3	InChI Key :	QUKGHTHKDNHSOX-UHFFFAOYSA-N
M.W :	223.23	Pubchem ID :	2443499
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.84
TPSA :	67.35 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.602 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-2.18
Solubility :	1.48 mg/ml ; 0.00661 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00155 mg/ml ; 0.00000693 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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