1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

Introduction

CAS No. :	166196-11-8	MDL No. :	MFCD09955379
Formula :	C10H7F2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPJHWTKDQYKYHL-UHFFFAOYSA-N
M.W :	239.18	Pubchem ID :	10014469
Synonyms :		Chemical Name :	1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.65
TPSA :	68.01 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.853 mg/ml ; 0.00357 mol/l
Class :	Soluble
Log S (Ali) :	-2.37
Solubility :	1.02 mg/ml ; 0.00427 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.9
Solubility :	0.302 mg/ml ; 0.00126 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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