Sodium 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate

Introduction

CAS No. :	80382-23-6	MDL No. :	MFCD00941425
Formula :	C15H17NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WORCCYVLMMTGFR-UHFFFAOYSA-M
M.W :	268.28	Pubchem ID :	23663407
Synonyms :	Loxoprofen (sodium salt)	Chemical Name :	Sodium 2-(4-((2-oxocyclopentyl)methyl)phenyl)propanoate

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.94
TPSA :	57.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.29
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.45
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.27 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.146 mg/ml ; 0.000545 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.66
Solubility :	0.0582 mg/ml ; 0.000217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.67

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	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