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

Introduction

CAS No. :	26661-13-2	MDL No. :	MFCD00239434
Formula :	C11H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XBDUZBHKKUFFRH-UHFFFAOYSA-N
M.W :	215.21	Pubchem ID :	309343
Synonyms :	N4-Benzoylcytosine	Chemical Name :	N-(2-Oxo-1,2-dihydropyrimidin-4-yl)benzamide

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.07
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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.66
Log Po/w (XLOGP3) :	0.54
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.89 mg/ml ; 0.0134 mol/l
Class :	Very soluble
Log S (Ali) :	-1.68
Solubility :	4.46 mg/ml ; 0.0207 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0177 mg/ml ; 0.0000824 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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