Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate

Introduction

CAS No. :	86152-46-7	MDL No. :	MFCD00456328
Formula :	C6H10N4O2	Boiling Point :	-
Linear Structure Formula :	C4H6N4O2CH2CH2	InChI Key :	NWORJPBMFMZKAQ-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	2048020
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.46
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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-0.68
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	-0.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	52.5 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	25.9 mg/ml ; 0.152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	7.03 mg/ml ; 0.0413 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

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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