2-Amino-5-methylpyrimidine-4,6(1H,5H)-dione

Introduction

CAS No. :	55477-35-5	MDL No. :	MFCD00023257
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	141.13	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.87
TPSA :	84.55 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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.08
Log Po/w (XLOGP3) :	-0.92
Log Po/w (WLOGP) :	-2.17
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	-0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	103.0 mg/ml ; 0.732 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	59.9 mg/ml ; 0.425 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	33.5 mg/ml ; 0.238 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.23

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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