6-Amino-3-methylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	21236-97-5	MDL No. :	MFCD02091062
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JGAVPFNFAUWIJY-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	816907
Synonyms :	6-Amino-3-methyluracil	Chemical Name :	6-Amino-3-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.99
TPSA :	80.88 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.69
Log Po/w (XLOGP3) :	-1.26
Log Po/w (WLOGP) :	-1.34
Log Po/w (MLOGP) :	-0.95
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.37
Solubility :	60.9 mg/ml ; 0.431 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	161.0 mg/ml ; 1.14 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	32.0 mg/ml ; 0.227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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