CAS RN: 388616-37-3
tributyl(5-hexylthiophen-2-yl)stannane
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS388616-37-3
- Purity/Analytical Methods: >99.0%
388616-37-3 / tributyl-(5-hexylthiophen-2-yl)stannane
Basic Information
CAS
388616-37-3
Multi CAS
No
Molecular Formula
C22H42NS2
Molecular Weight
457.300000
Exact Mass
458.202925
InChI
InChI=1S/C10H15S.3C4H9.Sn/c1-2-3-4-5-7-10-8-6-9-11-10;3*1-3-4-2;/h6,8H,2-5,7H2,1H3;3*1,3-4H2,2H3;
InChIKey
WFFUXODEBRWZNO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
116.7
TPSA
28.2000
LogP / Solubility
WLOGP
7.93
MLOGP
7.01
XLogP3
7.93
Consensus LogP
7.62
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-9.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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