(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid

Introduction

CAS No. :	28047-15-6	MDL No. :	MFCD01725188
Formula :	C13H16N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JFLIEFSWGNOPJJ-JTQLQIEISA-N
M.W :	264.28	Pubchem ID :	92258
Synonyms :	NSC 203800;Phenylacetyl-L-glutamine;NSC203800 PA-L-Glutamine;Phenylacetyl L-Gln;PAG	Chemical Name :	(S)-5-Amino-5-oxo-2-(2-phenylacetamido)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.31
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	67.93
TPSA :	109.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.87
Log Po/w (XLOGP3) :	-0.03
Log Po/w (WLOGP) :	0.06
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.41

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	18.1 mg/ml ; 0.0683 mol/l
Class :	Very soluble
Log S (Ali) :	-1.82
Solubility :	4.01 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.625 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-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