2-Amino-5-nitropyrimidine-4,6-diol

Introduction

CAS No. :	80466-56-4	MDL No. :	MFCD00082801
Formula :	C4H4N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEBYRLPUWQNZNY-UHFFFAOYSA-N
M.W :	172.10	Pubchem ID :	536768
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	39.3
TPSA :	138.08 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.06
Log Po/w (XLOGP3) :	0.74
Log Po/w (WLOGP) :	-0.61
Log Po/w (MLOGP) :	-1.99
Log Po/w (SILICOS-IT) :	-2.6
Consensus Log Po/w :	-0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.62 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-3.22
Solubility :	0.104 mg/ml ; 0.000604 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.48
Solubility :	520.0 mg/ml ; 3.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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