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

Introduction

CAS No. :	936-70-9	MDL No. :	MFCD01011723
Formula :	C6H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WPOIKUYNYCMJLT-UHFFFAOYSA-N
M.W :	156.14	Pubchem ID :	11030057
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 :	2.0
Molar Refractivity :	38.55
TPSA :	75.09 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) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-1.47
Log Po/w (WLOGP) :	-1.47
Log Po/w (MLOGP) :	-0.84
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	-0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	110.0 mg/ml ; 0.702 mol/l
Class :	Very soluble
Log S (Ali) :	0.4
Solubility :	390.0 mg/ml ; 2.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.86
Solubility :	21.5 mg/ml ; 0.137 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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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