4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-4-oxobutanoic acid

Introduction

CAS No. :	288851-44-5	MDL No. :	MFCD06409184
Formula :	C13H22N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZLNADSVMXTWJPD-UHFFFAOYSA-N
M.W :	286.32	Pubchem ID :	545895
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.77
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	79.8
TPSA :	87.15 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) :	-8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	0.17
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	26.5 mg/ml ; 0.0926 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	18.7 mg/ml ; 0.0654 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.69
Solubility :	58.6 mg/ml ; 0.205 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-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