2-(Hexadecanoylamino)acetic acid

Introduction

CAS No. :	2441-41-0	MDL No. :
Formula :	C18H35NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVTFEOAKFFQCCX-UHFFFAOYSA-N
M.W :	313.48	Pubchem ID :	151008
Synonyms :	N-palmitoyl glycine;N-Hexadecanoyl-Glycine;PalGly	Chemical Name :	2-(Hexadecanoylamino)acetic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	17
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.41
TPSA :	66.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	6.46
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	4.99
Consensus Log Po/w :	4.64

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.73
Solubility :	0.00582 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.65
Solubility :	0.00000703 mg/ml ; 0.0000000224 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000631 mg/ml ; 0.00000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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