2-(Pyrimidin-2-yl)acetamide

Introduction

CAS No. :	1220039-43-9	MDL No. :	MFCD15475001
Formula :	C6H7N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKYYCHBWOLRIJJ-UHFFFAOYSA-N
M.W :	137.14	Pubchem ID :	53407661
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.71
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) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.67
Log Po/w (XLOGP3) :	-0.95
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	0.33
Consensus Log Po/w :	-0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.4
Solubility :	54.1 mg/ml ; 0.395 mol/l
Class :	Very soluble
Log S (Ali) :	-0.01
Solubility :	134.0 mg/ml ; 0.974 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	3.31 mg/ml ; 0.0242 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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