2,4-Dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Introduction

CAS No. :	4425-56-3	MDL No. :	MFCD00051958
Formula :	C5H3N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HAUXRJCZDHHADG-UHFFFAOYSA-N
M.W :	137.10	Pubchem ID :	78145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.4
TPSA :	89.51 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.12
Log Po/w (XLOGP3) :	-0.93
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	-1.71
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	38.8 mg/ml ; 0.283 mol/l
Class :	Very soluble
Log S (Ali) :	-0.47
Solubility :	46.9 mg/ml ; 0.342 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	4.11 mg/ml ; 0.03 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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