6-Chloro-3-methylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	4318-56-3	MDL No. :	MFCD01074837
Formula :	C5H5ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGLXGFAZAARYJY-UHFFFAOYSA-N
M.W :	160.56	Pubchem ID :	96141
Synonyms :		Chemical Name :	6-Chloro-3-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	37.59
TPSA :	54.86 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	1.28
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) :	-1.31
Solubility :	7.85 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	28.2 mg/ml ; 0.176 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	3.74 mg/ml ; 0.0233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.65

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

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