4-(4-Methylpiperazin-1-yl)butanoic acid

Introduction

CAS No. :	58077-68-2	MDL No. :	MFCD09717495
Formula :	C9H18N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ATSKLAVSYMLSEX-UHFFFAOYSA-N
M.W :	186.25	Pubchem ID :	14855690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.66
TPSA :	43.78 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	-2.35
Log Po/w (WLOGP) :	-0.66
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.25
Consensus Log Po/w :	-0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.75
Solubility :	1050.0 mg/ml ; 5.62 mol/l
Class :	Highly soluble
Log S (Ali) :	1.97
Solubility :	17300.0 mg/ml ; 92.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	42.9 mg/ml ; 0.23 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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