CAS RN: 827343-18-0
2-Bromo-3-octadecylthiophene
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTB5410
- Purity/Analytical Methods: >93.0%(GC)
827343-18-0 / 2-bromo-3-octadecylthiophene
Basic Information
CAS
827343-18-0
Multi CAS
No
Molecular Formula
C22H39BRS
Molecular Weight
415.500000
Exact Mass
414.195580
InChI
InChI=1S/C22H39BrS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-24-22(21)23/h19-20H,2-18H2,1H3
InChIKey
RWTBCEZWUFMYTM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
5
Fraction Csp3
0.82
Rotatable bonds
17
H-bond acceptors
1
Molar refractivity
115.27
TPSA
28.2000
LogP / Solubility
WLOGP
9.31
MLOGP
8.22
XLogP3
12.1
Consensus LogP
9.88
Log S (ESOL)
-7.32
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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