6-(Chloromethyl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	18592-13-7	MDL No. :	MFCD00010095
Formula :	C5H5ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VCFXBAPEXBTNEA-UHFFFAOYSA-N
M.W :	160.56	Pubchem ID :	73273
Synonyms :		Chemical Name :	6-(Chloromethyl)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 :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.45
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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-0.75
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.74
Solubility :	29.2 mg/ml ; 0.182 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	113.0 mg/ml ; 0.703 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.537 mg/ml ; 0.00334 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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