2H-1,2,3-Triazole-2-acetic acid

Introduction

CAS No. :	4320-91-6	MDL No. :	MFCD03840810
Formula :	C4H5N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AUEJAOKPOPOGHM-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	23434164
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 :	27.86
TPSA :	68.01 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) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.45
Log Po/w (XLOGP3) :	-0.06
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-1.9
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	-0.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	17.2 mg/ml ; 0.135 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	15.4 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.23
Solubility :	213.0 mg/ml ; 1.68 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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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