CAS RN: 514188-77-3
5,5”’-Didecyl-2,2′:5′,2”:5”,2”’-quaterthiophene
Product Availability
Choose a grade to view its available package options.
5 package records0 with current stock1 grade group
- Product code: ICTD4888
- Purity/Analytical Methods: >95.0%(HPLC)
514188-77-3 / 2-decyl-5-[5-[5-(5-decylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
Basic Information
CAS
514188-77-3
Multi CAS
No
Molecular Formula
C36H50S4
Molecular Weight
611.100000
Exact Mass
610.279536
InChI
InChI=1S/C36H50S4/c1-3-5-7-9-11-13-15-17-19-29-21-23-31(37-29)33-25-27-35(39-33)36-28-26-34(40-36)32-24-22-30(38-32)20-18-16-14-12-10-8-6-4-2/h21-28H,3-20H2,1-2H3
InChIKey
IYCHXHNXTBDCNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
20
Fraction Csp3
0.56
Rotatable bonds
21
H-bond acceptors
4
Molar refractivity
186.89
TPSA
113.0000
LogP / Solubility
WLOGP
14.3
MLOGP
12.63
XLogP3
15.7
Consensus LogP
14.21
Log S (ESOL)
-11.62
Class (ESOL)
Insoluble
Log S (Ali)
-14.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.02
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)
3.71
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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