Methyl 5-Amino-1,2,4-triazole-3-carboxylate

Introduction

CAS No. :	3641-14-3	MDL No. :	MFCD00297193
Formula :	C4H6N4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OSZNPKRMPBUQLB-UHFFFAOYSA-N
M.W :	142.12	Pubchem ID :	77201
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.07
TPSA :	93.89 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	-0.18
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-0.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	20.3 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (Ali) :	-1.34
Solubility :	6.55 mg/ml ; 0.0461 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.56
Solubility :	39.6 mg/ml ; 0.279 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P272-P280-P302+P352-P333+P313-P363-P501	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

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