2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol dihydrochloride

Introduction

CAS No. :	13073-96-6	MDL No. :
Formula :	C21H30Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RBSDUJACXBVDDN-UHFFFAOYSA-N
M.W :	413.38	Pubchem ID :	83104
Synonyms :	UCB 1402 dihydrochloride	Chemical Name :	2-(2-(4-Benzhydrylpiperazin-1-yl)ethoxy)ethanol dihydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	122.04
TPSA :	35.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.39
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	2.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00291 mg/ml ; 0.00000704 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.16
Solubility :	0.00284 mg/ml ; 0.00000688 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.5
Solubility :	0.00132 mg/ml ; 0.00000319 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.24

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