N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide hydrochloride

Introduction

CAS No. :	141625-93-6	MDL No. :	MFCD00914940
Formula :	C31H45ClN2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWKVCQXJYURSIQ-UHFFFAOYSA-N
M.W :	593.22	Pubchem ID :	219025
Synonyms :	Dronedarone (hydrochloride);SR33589;Dronedarone HCl	Chemical Name :	N-(2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)benzofuran-5-yl)methanesulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	40
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.52
Num. rotatable bonds :	18
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	168.17
TPSA :	97.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	8.03
Log Po/w (WLOGP) :	8.74
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	7.03
Consensus Log Po/w :	5.35

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.67
Solubility :	0.0000128 mg/ml ; 0.0000000216 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.93
Solubility :	0.0000000704 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.97
Solubility :	0.0000000064 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:	N/A
Hazard Statements:	H361	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