1-(3,4-Dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride

Introduction

CAS No. :	165377-44-6	MDL No. :	MFCD00939308
Formula :	C23H34Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWOXAKBQEMQMFH-UHFFFAOYSA-N
M.W :	441.43	Pubchem ID :	9954941
Synonyms :	SA4503 dihydrochloride;AGY94806 dihydrochloride;Cutamesine;AGY 94806;SA 4503;Cutamesine dihydrochloride	Chemical Name :	1-(3,4-Dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine dihydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	132.77
TPSA :	24.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.47
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	4.54
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.74
Solubility :	0.000812 mg/ml ; 0.00000184 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000783 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000528 mg/ml ; 0.00000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.87

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:

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