5-Fluoro-6-hydroxy-2-methyl-4(1H)-pyrimidinone

Introduction

CAS No. :	1598-63-6	MDL No. :	MFCD11520459
Formula :	C5H5FN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REAPDCOFEGTTLS-UHFFFAOYSA-N
M.W :	144.10	Pubchem ID :	233895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.8
TPSA :	65.98 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.68
Log Po/w (XLOGP3) :	-0.56
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	21.6 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	63.5 mg/ml ; 0.441 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.39 mg/ml ; 0.0236 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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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