3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one dihydrochloride

Introduction

CAS No. :	10402-53-6	MDL No. :	MFCD01695215
Formula :	C24H34Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BPMQVOKMMQFZGV-UHFFFAOYSA-N
M.W :	453.45	Pubchem ID :	73356
Synonyms :	Eprazinone (hydrochloride);NSC 317935;Eprazinone dihydrochloride	Chemical Name :	3-(4-(2-Ethoxy-2-phenylethyl)piperazin-1-yl)-2-methyl-1-phenylpropan-1-one dihydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	135.72
TPSA :	32.78 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) :	-5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.31
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	3.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.000908 mg/ml ; 0.000002 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000807 mg/ml ; 0.00000178 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000177 mg/ml ; 0.00000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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