Sodium 3-oxo-3-phenylpropanoate

Introduction

CAS No. :	7063-21-0	MDL No. :	MFCD27920688
Formula :	C9H7NaO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALIIURBGZRQXFQ-UHFFFAOYSA-M
M.W :	186.14	Pubchem ID :	23684327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.27
TPSA :	57.2 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) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-12.19
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	-1.71

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.45 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.96 mg/ml ; 0.0105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.43 mg/ml ; 0.00767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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