CAS RN: 736998-56-4
2,2′-(2-Vinylanthracene-9,10-diylidene)bis(1,3-dithiole)
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: ICTV0136
- Purity/Analytical Methods: >98.0%(GC)
736998-56-4 / 2-[10-(1,3-dithiol-2-ylidene)-2-ethenylanthracen-9-ylidene]-1,3-dithiole
Basic Information
CAS
736998-56-4
Multi CAS
Yes
Molecular Formula
C22H14S4
Molecular Weight
406.600000
Exact Mass
405.997835
InChI
InChI=1S/C22H14S4/c1-2-14-7-8-17-18(13-14)20(22-25-11-12-26-22)16-6-4-3-5-15(16)19(17)21-23-9-10-24-21/h2-13H,1H2
InChIKey
PVHQRJPHCJRMKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
126.26
TPSA
101.0000
LogP / Solubility
WLOGP
6.67
MLOGP
5.89
XLogP3
6.1
Consensus LogP
6.22
Log S (ESOL)
-6.9
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.96
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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