6-Amino-1,3,5-triazin-2(1H)-one

Introduction

CAS No. :	931-86-2	MDL No. :	MFCD00006033
Formula :	C3H4N4O	Boiling Point :	-
Linear Structure Formula :	C3N3H(OH)NH2	InChI Key :	MFEFTTYGMZOIKO-UHFFFAOYSA-N
M.W :	112.09	Pubchem ID :	19956
Synonyms :	5-Azacytosine	Chemical Name :	6-Amino-1,3,5-triazin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.06
TPSA :	84.66 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) :	-7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.02
Log Po/w (XLOGP3) :	-1.23
Log Po/w (WLOGP) :	-1.24
Log Po/w (MLOGP) :	-2.13
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	-0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.32
Solubility :	54.3 mg/ml ; 0.484 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	99.3 mg/ml ; 0.886 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	19.1 mg/ml ; 0.171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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