CAS RN: 25168-21-2
DIBUTYL TIN BIS(ISOOCTYLMALEATE)
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS25168-21-2
- Purity/Analytical Methods: >99.0%
25168-21-2 / 4-O-[dibutyl-[(Z)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxystannyl] 1-O-(2-ethylhexyl) (Z)-but-2-enedioate
Basic Information
CAS
25168-21-2
Multi CAS
No
Molecular Formula
C32H56O8Sn
Molecular Weight
687.500000
Exact Mass
688.299721
SMILES
CCCCC(COC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCC(CCCC)CC)(CCCC)CCCC)CC
InChI
InChI=1S/2C12H20O4.2C4H9.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*8-7-;;;
InChIKey
NBZNVCBJBGDRJI-KKUWAICFSA-L
Computed Properties
Structural Parameters
Heavy atom count
41
Fraction Csp3
0.75
Rotatable bonds
24
H-bond acceptors
8
Molar refractivity
164.18
TPSA
105.2
LogP / Solubility
WLOGP
7.75
MLOGP
6.88
XLogP3
7.75
Consensus LogP
7.46
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-10.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.44
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.41
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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