2-Amino-5-nitropyrimidin-4(1H)-one

Introduction

CAS No. :	7254-29-7	MDL No. :	MFCD22495111
Formula :	C4H4N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XQMCRIHJUALWCL-UHFFFAOYSA-N
M.W :	156.10	Pubchem ID :	252091
Synonyms :

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 :	38.08
TPSA :	117.59 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) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.56
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-1.57
Consensus Log Po/w :	-1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	69.5 mg/ml ; 0.445 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	30.2 mg/ml ; 0.194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.57
Solubility :	42.2 mg/ml ; 0.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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