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CAS 116886-71-6 IN1319, Tributyl(selenophen-2-yl)stannane molecular structure lightbox
CAS RN: 116886-71-6

IN1319, Tributyl(selenophen-2-yl)stannane

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  • Product code: starshine_CAS116886-71-6
  • Purity/Analytical Methods: >99.0%
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116886-71-6 / tributyl(selenophen-2-yl)stannane

IN1319, Tributyl(selenophen-2-yl)stannane | 2-tributylstannylselenophene | SCHEMBL3777699

Standard CAS: 116886-71-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
116886-71-6
Multi CAS
No
Molecular Formula
C16H30SeSn
Molecular Weight
420.100000
Exact Mass
422.053480
SMILES
CCCC[Sn](CCCC)(CCCC)C1=CC=C[Se]1
InChI
InChI=1S/C4H3Se.3C4H9.Sn/c1-2-4-5-3-1;3*1-3-4-2;/h1-3H;3*1,3-4H2,2H3;
InChIKey
MPJBMKJMBMKPMD-UHFFFAOYSA-N
Synonyms
IN1319, Tributyl(selenophen-2-yl)stannane 2-tributylstannylselenophene SCHEMBL3777699

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
10
Molar refractivity
87.92
TPSA
0.0000

LogP / Solubility

WLOGP
4.8
MLOGP
4.25
XLogP3
4.8
Consensus LogP
4.62
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.87

Drug-likeness / Medicinal Chemistry

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

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