2-(4-(4-Aminophenyl)piperazin-1-yl)ethanol

Introduction

CAS No. :	5521-39-1	MDL No. :	MFCD00702247
Formula :	C12H19N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HCDBHFCQLBZAAZ-UHFFFAOYSA-N
M.W :	221.30	Pubchem ID :	767100
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.08
TPSA :	52.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	-0.37
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	5.56 mg/ml ; 0.0251 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	15.1 mg/ml ; 0.0681 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.06
Solubility :	1.92 mg/ml ; 0.00867 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

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