Pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	66-22-8	MDL No. :	MFCD00006016
Formula :	C4H4N2O2	Boiling Point :	-
Linear Structure Formula :	HNC(O)NHC(O)CHCH	InChI Key :	ISAKRJDGNUQOIC-UHFFFAOYSA-N
M.W :	112.09	Pubchem ID :	1174
Synonyms :	4-Hydroxyuracil;NSC 3970;Pyrod.;Pirod;2,4-Pyrimidinedione;2,4-Dioxopyrimidine	Chemical Name :	Pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	27.68
TPSA :	65.72 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	-1.07
Log Po/w (WLOGP) :	-0.94
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	-0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.42
Solubility :	43.0 mg/ml ; 0.384 mol/l
Class :	Very soluble
Log S (Ali) :	0.18
Solubility :	169.0 mg/ml ; 1.51 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.41
Solubility :	4.39 mg/ml ; 0.0392 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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