tert-Butyl 1-amino-3,6,9,12,15,18-hexaoxahenicosan-21-oate

Introduction

CAS No. :	1286281-32-0	MDL No. :	MFCD13184944
Formula :	C19H39NO8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGSFECNPSLZGGT-UHFFFAOYSA-N
M.W :	409.51	Pubchem ID :	51340920
Synonyms :		Chemical Name :	tert-Butyl 1-amino-3,6,9,12,15,18-hexaoxahenicosan-21-oate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.95
Num. rotatable bonds :	22
Num. H-bond acceptors :	9.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.99
TPSA :	107.7 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.81
Log Po/w (XLOGP3) :	-0.79
Log Po/w (WLOGP) :	0.78
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	3.1
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	152.0 mg/ml ; 0.372 mol/l
Class :	Very soluble
Log S (Ali) :	-0.99
Solubility :	41.6 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0147 mg/ml ; 0.0000359 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-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