CAS RN: 2246417-09-2
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- Product code: starshine_CAS2246417-09-2
- Purity/Analytical Methods: >99.0%
2246417-09-2 / (5,10-dihexyl-2-trimethylstannyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl)-trimethylstannane
Basic Information
CAS
2246417-09-2
Multi CAS
No
Molecular Formula
C32H48S2Sn2
Molecular Weight
734.300000
Exact Mass
734.123550
SMILES
CCCCCCC1=CC2=C(C=C(C3=C2SC(=C3)[Sn](C)(C)C)CCCCCC)C4=C1C=C(S4)[Sn](C)(C)C
InChI
InChI=1S/C26H30S2.6CH3.2Sn/c1-3-5-7-9-11-19-17-23-24(25-21(19)13-15-27-25)18-20(12-10-8-6-4-2)22-14-16-28-26(22)23;;;;;;;;/h13-14,17-18H,3-12H2,1-2H3;6*1H3;;
InChIKey
KOWZDAKWPDYSRJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
16
Fraction Csp3
0.56
Rotatable bonds
12
H-bond acceptors
2
Molar refractivity
176.37
TPSA
56.5000
LogP / Solubility
WLOGP
10.61
MLOGP
9.4
XLogP3
10.61
Consensus LogP
10.21
Log S (ESOL)
-10.61
Class (ESOL)
Insoluble
Log S (Ali)
-13.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
0.33
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
4.5
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