2-(1H-1,2,4-Triazol-3-yl)pyridine

Introduction

CAS No. :	23195-62-2	MDL No. :	MFCD13188589
Formula :	C7H6N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PVMLJDLTWMGZAH-UHFFFAOYSA-N
M.W :	146.15	Pubchem ID :	10898842
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	39.61
TPSA :	54.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.16
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.77

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.8
Solubility :	2.29 mg/ml ; 0.0157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.33
Solubility :	6.87 mg/ml ; 0.047 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.151 mg/ml ; 0.00104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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