2-(1H-1,2,4-Triazol-1-yl)pyridine-4-carboxylic acid

Introduction

CAS No. :	263270-38-8	MDL No. :	MFCD11128547
Formula :	C8H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTTPOXNTFBISRL-UHFFFAOYSA-N
M.W :	190.16	Pubchem ID :	18422076
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.11
TPSA :	80.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.14
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-1.26
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.75
Solubility :	3.37 mg/ml ; 0.0177 mol/l
Class :	Very soluble
Log S (Ali) :	-1.72
Solubility :	3.65 mg/ml ; 0.0192 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.56
Solubility :	5.26 mg/ml ; 0.0277 mol/l
Class :	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-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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