N-(5-Fluoro-2-oxo-2,3-dihydropyrimidin-4-yl)benzamide

Introduction

CAS No. :	10357-07-0	MDL No. :	MFCD27941084
Formula :	C11H8FN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCUPNJVFRBGYFW-UHFFFAOYSA-N
M.W :	233.20	Pubchem ID :	352561
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.03
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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	2.26 mg/ml ; 0.0097 mol/l
Class :	Soluble
Log S (Ali) :	-1.79
Solubility :	3.81 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0101 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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