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(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone hydrochloride

(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone hydrochloride

CAS No. :19774-82-4MDL No. :MFCD00069204Formula :C25H30ClI2NO3Boiling Point :-Linear Structure Formula :-InChI Key :ITPD

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CAS No. :19774-82-4 Brand :Qitai
Formula :C25H30ClI2NO3 M.W :681.77

Introduction

CAS No. :19774-82-4 MDL No. :MFCD00069204
Formula : C25H30ClI2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ITPDYQOUSLNIHG-UHFFFAOYSA-N
M.W : 681.77 Pubchem ID :441325
Synonyms :
Amiodarone (hydrochloride);Amiodarone hydrochloride
Chemical Name :(2-Butylbenzofuran-3-yl)(4-(2-(diethylamino)ethoxy)-3,5-diiodophenyl)methanone hydrochloride

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.4
Num. rotatable bonds : 11
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 151.3
TPSA : 42.68 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 8.37
Log Po/w (WLOGP) : 7.74
Log Po/w (MLOGP) : 4.64
Log Po/w (SILICOS-IT) : 8.24
Consensus Log Po/w : 5.8

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.96
Solubility : 0.000000746 mg/ml ; 0.0000000011 mol/l
Class : Poorly soluble
Log S (Ali) : -9.13
Solubility : 0.000000502 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.36
Solubility : 0.0000000298 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.08
Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P260-P270-P271-P281-P302+P352-P304+P340-P312-P363-P403-P501 UN#:N/A
Hazard Statements:H303-H373-H312+H332-H361 Packing Group:N/A
GHS Pictogram:

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