2-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine

Introduction

CAS No. :	729607-74-3	MDL No. :	MFCD18074518
Formula :	C17H19FN4O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VNIWZCGZPBJWBI-UHFFFAOYSA-N
M.W :	410.42	Pubchem ID :	54682040
Synonyms :		Chemical Name :	2-(1,1-Dioxido-1,2-thiazinan-2-yl)-N-(4-fluorobenzyl)-5-hydroxy-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.83
TPSA :	129.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.67
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.403 mg/ml ; 0.000982 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.192 mg/ml ; 0.000469 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0381 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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