5-Amino-1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Introduction

CAS No. :	134-58-7	MDL No. :	MFCD00056937
Formula :	C4H4N6O	Boiling Point :	-
Linear Structure Formula :	NHNNCCNC(NH2)NHCO	InChI Key :	LPXQRXLUHJKZIE-UHFFFAOYSA-N
M.W :	152.11	Pubchem ID :	135403646
Synonyms :	NSC-749;SF-337;B-28;AZG;AI3-25015;8 AG;Azaguanine;SK 1150;Azaguanine-8	Chemical Name :	5-Amino-1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidin-7-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.71
TPSA :	113.34 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) :	-7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.54
Log Po/w (XLOGP3) :	-0.71
Log Po/w (WLOGP) :	-1.37
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	17.4 mg/ml ; 0.114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.19
Solubility :	9.72 mg/ml ; 0.0639 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.32
Solubility :	7.2 mg/ml ; 0.0473 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine