[1,2,4]Triazolo[4,3-a]pyrimidin-3(2H)-one

Introduction

CAS No. :	63206-77-9	MDL No. :	MFCD13193348
Formula :	C5H4N4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZCVBEVJBVLYBBU-UHFFFAOYSA-N
M.W :	136.11	Pubchem ID :	20551098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.61
TPSA :	63.05 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-0.88
Log Po/w (WLOGP) :	-0.58
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	0.24
Consensus Log Po/w :	-0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.8
Solubility :	21.8 mg/ml ; 0.16 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	149.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.22
Solubility :	8.26 mg/ml ; 0.0607 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
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