5-Chloropyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	1820-81-1	MDL No. :	MFCD00006019
Formula :	C4H3ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFTBZKVVGZNMJR-UHFFFAOYSA-N
M.W :	146.53	Pubchem ID :	15758
Synonyms :	Fluorouracil impurity	Chemical Name :	5-Chloropyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	9
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 :	32.69
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) :	-7.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-0.35
Log Po/w (WLOGP) :	-0.28
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	2.0
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	14.0 mg/ml ; 0.0952 mol/l
Class :	Very soluble
Log S (Ali) :	-0.57
Solubility :	39.6 mg/ml ; 0.27 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.27 mg/ml ; 0.00869 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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