Methyl 2-oxo-1,2-dihydropyrimidine-4-carboxylate

Introduction

CAS No. :	950514-14-4	MDL No. :	MFCD21608027
Formula :	C6H6N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BJFHABUKRPPLGH-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	565970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.14
TPSA :	72.05 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) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.59
Log Po/w (XLOGP3) :	-0.44
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.88
Consensus Log Po/w :	0.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	25.0 mg/ml ; 0.162 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	38.0 mg/ml ; 0.247 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.7 mg/ml ; 0.024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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

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