2,6-Dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid hydrate

Introduction

CAS No. :	50887-69-9	MDL No. :	MFCD00149398
Formula :	C5H6N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YXUZGLGRBBHYFZ-UHFFFAOYSA-N
M.W :	174.11	Pubchem ID :	16218504
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	37.69
TPSA :	112.25 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) :	-8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-1.3
Log Po/w (MLOGP) :	-2.24
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	-0.92

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	68.6 mg/ml ; 0.394 mol/l
Class :	Very soluble
Log S (Ali) :	-0.56
Solubility :	48.0 mg/ml ; 0.276 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	26.0 mg/ml ; 0.149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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