![CAS 459409-71-3 1,1′-(2,2′,3,3′-Tetrahydro[5,5′-bithieno[3,4-b]-1,4-dioxin]-7,7′-diyl)bis[1,1,1-trimethylstannane] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/459409-71-3.gif)
CAS RN: 459409-71-3
1,1′-(2,2′,3,3′-Tetrahydro[5,5′-bithieno[3,4-b]-1,4-dioxin]-7,7′-diyl)bis[1,1,1-trimethylstannane]
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS459409-71-3
- Purity/Analytical Methods: >99.0%
459409-71-3 / trimethyl-[7-(5-trimethylstannyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]stannane
Basic Information
CAS
459409-71-3
Multi CAS
No
Molecular Formula
C18H26N2O4S3
Molecular Weight
608.000000
Exact Mass
607.931060
InChI
InChI=1S/C12H8O4S2.6CH3.2Sn/c1-3-15-9-7(13-1)5-17-11(9)12-10-8(6-18-12)14-2-4-16-10;;;;;;;;/h1-4H2;6*1H3;;
InChIKey
RFWFKHVZGOHZRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.56
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
115.57
TPSA
36.92
LogP / Solubility
WLOGP
4.11
MLOGP
3.67
XLogP3
4.11
Consensus LogP
3.96
Log S (ESOL)
-6.28
Class (ESOL)
Insoluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.51
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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