2-Methylpyrimidine-4,6(1H,5H)-dione

Introduction

CAS No. :	40497-30-1	MDL No. :	MFCD07189479
Formula :	C5H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BPSGVKFIQZZFNH-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	222672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.16
TPSA :	58.53 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.5
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.04
Solubility :	114.0 mg/ml ; 0.907 mol/l
Class :	Very soluble
Log S (Ali) :	0.17
Solubility :	188.0 mg/ml ; 1.49 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.2
Solubility :	8.01 mg/ml ; 0.0635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.7

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

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