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CAS 24929-38-2 ACRYLOXYTRIPHENYLTIN molecular structure lightbox
CAS RN: 24929-38-2

ACRYLOXYTRIPHENYLTIN

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  • Product code: starshine_CAS24929-38-2
  • Purity/Analytical Methods: >99.0%
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24929-38-2 / triphenylstannyl prop-2-enoate

Standard CAS: 24929-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24929-38-2
Multi CAS
No
Molecular Formula
C21H18O2Sn
Molecular Weight
421.100000
Exact Mass
422.032882
SMILES
C=CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/3C6H5.C3H4O2.Sn/c3*1-2-4-6-5-3-1;1-2-3(4)5;/h3*1-5H;2H,1H2,(H,4,5);/q;;;;+1/p-1
InChIKey
ZBOZYQUPHVWBCE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
100.27
TPSA
26.3

LogP / Solubility

WLOGP
2.38
MLOGP
2.12
XLogP3
2.38
Consensus LogP
2.29
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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