Methyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate

Introduction

CAS No. :	217448-86-7	MDL No. :	MFCD16659092
Formula :	C11H9F2N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XVEURJOWGBWEPY-UHFFFAOYSA-N
M.W :	253.20	Pubchem ID :	22716778
Synonyms :		Chemical Name :	Methyl 1-(2,6-difluorobenzyl)-1H-1,2,3-triazole-4-carboxylate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.97
TPSA :	57.01 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.67
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	2.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.567 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.836 mg/ml ; 0.0033 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.6
Solubility :	0.0637 mg/ml ; 0.000252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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