5-Fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide

Introduction

CAS No. :	61422-45-5	MDL No. :	MFCD00866284
Formula :	C11H16FN3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOCCBINRVIKJHY-UHFFFAOYSA-N
M.W :	257.26	Pubchem ID :	2577
Synonyms :	HCFU	Chemical Name :	5-Fluoro-N-hexyl-2,4-dioxo-3,4-dihydropyrimidine-1(2H)-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.78
TPSA :	83.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	1.23
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.342 mg/ml ; 0.00133 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0233 mg/ml ; 0.0000905 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.34
Solubility :	0.118 mg/ml ; 0.00046 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P281-P301+P310	UN#:	2811
Hazard Statements:	H301-H361	Packing Group:	Ⅱ
GHS Pictogram:

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