6-Amino-3-methylpyrimidin-4(3H)-one

Introduction

CAS No. :	1122-46-9	MDL No. :	MFCD19204434
Formula :	C5H7N3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KSRSEUOJMZPSFL-UHFFFAOYSA-N
M.W :	125.13	Pubchem ID :	580359
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.16
TPSA :	60.91 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) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.9
Log Po/w (XLOGP3) :	-1.0
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	-0.23
Consensus Log Po/w :	-0.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	41.5 mg/ml ; 0.332 mol/l
Class :	Very soluble
Log S (Ali) :	0.21
Solubility :	202.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.72
Solubility :	23.8 mg/ml ; 0.191 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.58

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3259
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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