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

Introduction

CAS No. :	106308-44-5	MDL No. :	MFCD00865314
Formula :	C10H8F2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	POGQSBRIGCQNEG-UHFFFAOYSA-N
M.W :	238.19	Pubchem ID :	129228
Synonyms :	CGP 33101;E 2080;Inovelon.;Brand name: BANZEL;RUF 331	Chemical Name :	1-(2,6-Difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.78
TPSA :	73.8 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.69
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.03
Solubility :	2.21 mg/ml ; 0.00928 mol/l
Class :	Soluble
Log S (Ali) :	-1.82
Solubility :	3.63 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.183 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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