2-Amino-5-fluoropyrimidin-4(1H)-one

Introduction

CAS No. :	1683-86-9	MDL No. :	MFCD18373944
Formula :	C4H4FN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NECBMBRAYJLMMF-UHFFFAOYSA-N
M.W :	129.09	Pubchem ID :	74310
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	29.22
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) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.07
Log Po/w (XLOGP3) :	-0.99
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	-0.37
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	39.9 mg/ml ; 0.309 mol/l
Class :	Very soluble
Log S (Ali) :	-0.03
Solubility :	120.0 mg/ml ; 0.931 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	4.67 mg/ml ; 0.0361 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-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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