5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	4433-40-3	MDL No. :	MFCD00006070
Formula :	C5H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDBGXEHEIRGOBU-UHFFFAOYSA-N
M.W :	142.11	Pubchem ID :	78168
Synonyms :	Hydroxymethyl Uracil	Chemical Name :	5-(Hydroxymethyl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.81
TPSA :	85.95 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) :	-8.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.55
Log Po/w (XLOGP3) :	-1.94
Log Po/w (WLOGP) :	-1.6
Log Po/w (MLOGP) :	-1.63
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	-0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.12
Solubility :	189.0 mg/ml ; 1.33 mol/l
Class :	Highly soluble
Log S (Ali) :	0.66
Solubility :	645.0 mg/ml ; 4.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	7.61 mg/ml ; 0.0536 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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