2-Aminopyrimidin-4(1H)-one

Introduction

CAS No. :	108-53-2	MDL No. :	MFCD00057557
Formula :	C4H5N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQCZBXHVTFVIFE-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	66950
Synonyms :		Chemical Name :	2-Aminopyrimidin-4(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 :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	29.26
TPSA :	71.77 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) :	-8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.09
Log Po/w (XLOGP3) :	-1.73
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	0.49
Consensus Log Po/w :	-0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.01
Solubility :	113.0 mg/ml ; 1.01 mol/l
Class :	Highly soluble
Log S (Ali) :	0.74
Solubility :	606.0 mg/ml ; 5.46 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	8.07 mg/ml ; 0.0726 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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