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CAS 1194605-76-9 1-(4,6-dibromothieno[3,4-b]thiophen-2-yl)-2-ethylhexan-1-one molecular structure lightbox
CAS RN: 1194605-76-9

1-(4,6-dibromothieno[3,4-b]thiophen-2-yl)-2-ethylhexan-1-one

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  • Product code: starshine_CAS1194605-76-9
  • Purity/Analytical Methods: >99.0%
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1194605-76-9 / 1-(4,6-dibromothieno[2,3-c]thiophen-2-yl)-2-ethylhexan-1-one

1-(4,6-Dibromothieno[3,4-b]thiophen-2-yl)-2-ethylhexan-1-one | SCHEMBL321192 | DTXSID90728827

Standard CAS: 1194605-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1194605-76-9
Multi CAS
No
Molecular Formula
C14H16Br2OS2
Molecular Weight
424.200000
Exact Mass
423.898880
SMILES
CCCCC(CC)C(=O)C1=CC2=C(SC(=C2S1)Br)Br
InChI
InChI=1S/C14H16Br2OS2/c1-3-5-6-8(4-2)11(17)10-7-9-12(18-10)14(16)19-13(9)15/h7-8H,3-6H2,1-2H3
InChIKey
UHHOTOYDCIDUJQ-UHFFFAOYSA-N
Synonyms
1-(4,6-Dibromothieno[3,4-b]thiophen-2-yl)-2-ethylhexan-1-one SCHEMBL321192 DTXSID90728827 DA-14695

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
92.74
TPSA
17.07

LogP / Solubility

WLOGP
6.89
MLOGP
6.09
XLogP3
7.5
Consensus LogP
6.83
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.42

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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