2,6-Diamino-5-nitropyrimidin-4-ol

Introduction

CAS No. :	3346-23-4	MDL No. :	MFCD01365774
Formula :	C4H5N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	171.11	Pubchem ID :	-
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 :	3.0
Molar Refractivity :	41.69
TPSA :	143.87 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.37
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-1.18
Log Po/w (SILICOS-IT) :	-2.84
Consensus Log Po/w :	-0.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	5.8 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-3.01
Solubility :	0.168 mg/ml ; 0.000981 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	0.26
Solubility :	314.0 mg/ml ; 1.84 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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