Ethyl 1-Hydroxy-1,2,3-triazole-4-carboxylate

Introduction

CAS No. :	137156-41-3	MDL No. :	MFCD06796746
Formula :	C5H7N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIRHQRGFVOSDDY-UHFFFAOYSA-N
M.W :	157.13	Pubchem ID :	5270538
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.65
TPSA :	77.24 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.32
Log Po/w (WLOGP) :	-0.31
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.82
Consensus Log Po/w :	-0.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	11.0 mg/ml ; 0.0701 mol/l
Class :	Very soluble
Log S (Ali) :	-1.51
Solubility :	4.91 mg/ml ; 0.0312 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.07
Solubility :	185.0 mg/ml ; 1.17 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P264-P271-P240-P261-P280-P305+P351+P338-P302+P352-P304+P340-P312-P362-P370+P378-P403+P233-P501	UN#:	1325
Hazard Statements:	H228-H315-H319-H335	Packing Group:	Ⅱ
GHS Pictogram:

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