1-(2-Aminopyrimidin-5-yl)ethanone

Introduction

CAS No. :	124491-42-5	MDL No. :	MFCD09263847
Formula :	C6H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UYVRMDUESKFUJX-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	14442199
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	36.63
TPSA :	68.87 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) :	-7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-0.46
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	-0.88
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.78
Solubility :	22.8 mg/ml ; 0.167 mol/l
Class :	Very soluble
Log S (Ali) :	-0.52
Solubility :	41.4 mg/ml ; 0.302 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	3.45 mg/ml ; 0.0252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

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

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