5-Nitropyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	611-08-5	MDL No. :	MFCD00006021
Formula :	C4H3N3O4	Boiling Point :	No data available
Linear Structure Formula :	C4H3N2O2(NO2)	InChI Key :	TUARVSWVPPVUGS-UHFFFAOYSA-N
M.W :	157.08	Pubchem ID :	69135
Synonyms :		Chemical Name :	5-Nitropyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.51
TPSA :	111.54 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) :	-7.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.34
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	-0.71
Consensus Log Po/w :	-0.96

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	44.6 mg/ml ; 0.284 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	19.9 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.83
Solubility :	23.0 mg/ml ; 0.146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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