(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine hydrochloride

Introduction

CAS No. :	129938-20-1	MDL No. :	MFCD08272809
Formula :	C21H24ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IHWDIQRWYNMKFM-BDQAORGHSA-N
M.W :	341.87	Pubchem ID :	71352
Synonyms :	LY-210448 hydrochloride;Dapoxetine (hydrochloride);​(S)-(+)-Dapoxetine;LY-210448;Dapoxetine hydrochloride	Chemical Name :	(S)-N,N-Dimethyl-3-(naphthalen-1-yloxy)-1-phenylpropan-1-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.24
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	104.02
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.37
Log Po/w (WLOGP) :	5.39
Log Po/w (MLOGP) :	4.37
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	4.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.07
Solubility :	0.000291 mg/ml ; 0.000000851 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.42
Solubility :	0.000129 mg/ml ; 0.000000377 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.29
Solubility :	0.0000177 mg/ml ; 0.0000000518 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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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