CAS RN: 125321-66-6
Poly(3-hexylthiophene-2,5-diyl)
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250217 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS125321-66-6
- Purity/Analytical Methods: >99.0%
125321-66-6 / 3-hexyl-2-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]-5-methylthiophene
Basic Information
CAS
125321-66-6
Multi CAS
No
Molecular Formula
C32H48S3
Molecular Weight
528.900000
Exact Mass
528.291815
SMILES
CCCCCCC1=C(SC(=C1)C)C2=CC(=C(S2)C3=CC(=C(S3)C)CCCCCC)CCCCCC
InChI
InChI=1S/C32H48S3/c1-6-9-12-15-18-26-22-29(34-25(26)5)32-28(20-17-14-11-8-3)23-30(35-32)31-27(21-24(4)33-31)19-16-13-10-7-2/h21-23H,6-20H2,1-5H3
InChIKey
JKARVMUJJLUQDW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.62
Rotatable bonds
17
H-bond acceptors
3
Molar refractivity
163.96
TPSA
84.7000
LogP / Solubility
WLOGP
12.19
MLOGP
10.77
XLogP3
14
Consensus LogP
12.32
Log S (ESOL)
-9.99
Class (ESOL)
Insoluble
Log S (Ali)
-12.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.26
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)
2.71
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
2.5
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