5-Amino-4H-1,2,4-triazole-3-carboxylic acid

Introduction

CAS No. :	3641-13-2	MDL No. :	MFCD00010620
Formula :	C3H4N4O2	Boiling Point :	-
Linear Structure Formula :	N3C2H(NH2)(COOH)	InChI Key :	MVRGLMCHDCMPKD-UHFFFAOYSA-N
M.W :	128.09	Pubchem ID :	77200
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.75
TPSA :	104.89 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.67
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	-0.44
Consensus Log Po/w :	-0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	58.1 mg/ml ; 0.454 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	25.2 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.16
Solubility :	186.0 mg/ml ; 1.45 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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