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

Introduction

CAS No. :	23956-12-9	MDL No. :	MFCD00627681
Formula :	C6H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WVOOACKBYPVACH-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	352846
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.62
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) :	-8.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-1.41
Log Po/w (WLOGP) :	-1.4
Log Po/w (MLOGP) :	-1.25
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	-0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.19
Solubility :	100.0 mg/ml ; 0.644 mol/l
Class :	Very soluble
Log S (Ali) :	0.11
Solubility :	200.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.69
Solubility :	3.21 mg/ml ; 0.0206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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