5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Introduction

CAS No. :	703-95-7	MDL No. :	MFCD00042526
Formula :	C5H3FN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SEHFUALWMUWDKS-UHFFFAOYSA-N
M.W :	174.09	Pubchem ID :	69711
Synonyms :		Chemical Name :	5-Fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	34.6
TPSA :	103.02 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) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.06
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-0.68
Log Po/w (MLOGP) :	-0.58
Log Po/w (SILICOS-IT) :	1.12
Consensus Log Po/w :	-0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.64
Solubility :	40.1 mg/ml ; 0.23 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	31.0 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.12
Solubility :	13.3 mg/ml ; 0.0766 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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

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