1H-[1,2,3]Triazole-4-carboxylic acid

Introduction

CAS No. :	16681-70-2	MDL No. :	MFCD00039676
Formula :	C3H3N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GTODOEDLCNTSLG-UHFFFAOYSA-N
M.W :	113.07	Pubchem ID :	140120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	23.34
TPSA :	78.87 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) :	-7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.23
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-1.28
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	25.8 mg/ml ; 0.228 mol/l
Class :	Very soluble
Log S (Ali) :	-0.72
Solubility :	21.6 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	75.1 mg/ml ; 0.664 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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

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