5-Aminopyrimidin-4(3H)-one

Introduction

CAS No. :	69785-94-0	MDL No. :	MFCD14155862
Formula :	C4H5N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XWLBYEBHQNSCKA-UHFFFAOYSA-N
M.W :	111.10	Pubchem ID :	12455727
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.16
TPSA :	67.81 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) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-1.45
Log Po/w (WLOGP) :	-1.81
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	0.7
Consensus Log Po/w :	-0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.38
Solubility :	269.0 mg/ml ; 2.42 mol/l
Class :	Highly soluble
Log S (Ali) :	0.53
Solubility :	376.0 mg/ml ; 3.38 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.14
Solubility :	155.0 mg/ml ; 1.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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