2-Aminopyrimidine-4,6-diol

Introduction

CAS No. :	40497-31-2	MDL No. :	MFCD00006094
Formula :	C4H5N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUFJTVGCSJNQIF-UHFFFAOYSA-N
M.W :	127.10	Pubchem ID :	66131
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	31.29
TPSA :	92.0 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) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	-1.44
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-1.41
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	-0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	77.6 mg/ml ; 0.611 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	130.0 mg/ml ; 1.03 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	33.0 mg/ml ; 0.26 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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