1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one hydrochloride

Introduction

CAS No. :	34183-22-7	MDL No. :	MFCD00079243
Formula :	C21H28ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XWIHRGFIPXWGEF-UHFFFAOYSA-N
M.W :	377.90	Pubchem ID :	36708
Synonyms :	SA-79 hydrochloride;Propafenone (hydrochloride);Fenoprain;Cuxafenon;Baxarytmon;Alpharma Brand of Propafenone Hydrochloride;Aliud Brand of Propafenone Hydrochloride;Abbott Brand of Propafenone Hydrochloride;Arythmol;Pronon;Rytmonorm;Propafenone hydrochloride	Chemical Name :	1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenylpropan-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	107.39
TPSA :	58.56 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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.39
Solubility :	0.0155 mg/ml ; 0.0000409 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.0034 mg/ml ; 0.000009 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.91
Solubility :	0.0000464 mg/ml ; 0.000000123 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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