6153-44-2 Methyl 2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate

Introduction

CAS No. :	6153-44-2	MDL No. :	MFCD00127824
Formula :	C6H6N2O4	Boiling Point :	-
Linear Structure Formula :	CH3OCOC4H3N2O2	InChI Key :	UUTDWTOZAWFKFW-UHFFFAOYSA-N
M.W :	170.12	Pubchem ID :	80257
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.96
TPSA :	92.02 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	-1.15
Log Po/w (MLOGP) :	-0.66
Log Po/w (SILICOS-IT) :	1.05
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) :	-1.53
Solubility :	5.02 mg/ml ; 0.0295 mol/l
Class :	Very soluble
Log S (Ali) :	-2.14
Solubility :	1.24 mg/ml ; 0.00729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.54
Solubility :	4.93 mg/ml ; 0.029 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

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

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