Methyl 2H-1,2,3-triazole-4-carboxylate

Introduction

CAS No. :	877309-59-6	MDL No. :	MFCD16878883
Formula :	C4H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZXQUCUWEZQIHL-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	5245764
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.66
TPSA :	67.87 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-0.41
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.45
Consensus Log Po/w :	-0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.77
Solubility :	21.7 mg/ml ; 0.17 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	22.7 mg/ml ; 0.179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	16.0 mg/ml ; 0.126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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