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CAS 1327334-59-7 1-(4,6-dibroMothieno[3,4-b]thiophen-2-yl)octan-1-one molecular structure lightbox
CAS RN: 1327334-59-7

1-(4,6-dibroMothieno[3,4-b]thiophen-2-yl)octan-1-one

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Batchno.20250905 1g Out of stock Inquiry
  • Product code: starshine_CAS1327334-59-7
  • Purity/Analytical Methods: >99.0%
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1327334-59-7 / 1-(4,6-dibromothieno[2,3-c]thiophen-2-yl)octan-1-one

Standard CAS: 1327334-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1327334-59-7
Multi CAS
No
Molecular Formula
C14H16Br2OS2
Molecular Weight
424.200000
Exact Mass
423.898880
SMILES
CCCCCCCC(=O)C1=CC2=C(SC(=C2S1)Br)Br
InChI
InChI=1S/C14H16Br2OS2/c1-2-3-4-5-6-7-10(17)11-8-9-12(18-11)14(16)19-13(9)15/h8H,2-7H2,1H3
InChIKey
PVGRNELNZUKTEO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
92.81
TPSA
17.07

LogP / Solubility

WLOGP
7.03
MLOGP
6.21
XLogP3
7.7
Consensus LogP
6.98
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-8.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.09
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)
-0.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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