N-(2-Oxo-1,2-dihydropyrimidin-4-yl)acetamide

Introduction

CAS No. :	14631-20-0	MDL No. :	MFCD00134466
Formula :	C6H7N3O2	Boiling Point :	-
Linear Structure Formula :	(CH3CO)HNC4H3N2O	InChI Key :	IJCKBIINTQEGLY-UHFFFAOYSA-N
M.W :	153.14	Pubchem ID :	99309
Synonyms :	N4-Acetyl cytosine	Chemical Name :	N-(2-Oxo-1,2-dihydropyrimidin-4-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.17
TPSA :	74.85 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) :	-8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.03
Log Po/w (XLOGP3) :	-1.12
Log Po/w (WLOGP) :	-0.46
Log Po/w (MLOGP) :	-0.57
Log Po/w (SILICOS-IT) :	0.56
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) :	-0.36
Solubility :	67.5 mg/ml ; 0.441 mol/l
Class :	Very soluble
Log S (Ali) :	0.04
Solubility :	168.0 mg/ml ; 1.09 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.8 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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