Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide

Introduction

CAS No. :	198470-85-8	MDL No. :	MFCD04972608
Formula :	C19H17N2NaO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HQPVVKXJNZEAFW-UHFFFAOYSA-M
M.W :	392.40	Pubchem ID :	15895902
Synonyms :	SC 69124A;Parecoxib (sodium salt);SC-69124 Sodium	Chemical Name :	Sodium ((4-(5-methyl-3-phenylisoxazol-4-yl)phenyl)sulfonyl)(propionyl)amide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.16
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.61
TPSA :	85.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.38
Log Po/w (XLOGP3) :	3.27
Log Po/w (WLOGP) :	5.4
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.24
Consensus Log Po/w :	1.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0155 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.0071 mg/ml ; 0.0000181 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.32
Solubility :	0.0000187 mg/ml ; 0.0000000475 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine