CAS RN: 155911-14-1
6-TET
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250627 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS155911-14-1
- Purity/Analytical Methods: >99.0%
155911-14-1 / 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
Basic Information
CAS
155911-14-1
Multi CAS
No
Molecular Formula
C21H8Cl4O7
Molecular Weight
514.100000
Exact Mass
513.899463
SMILES
C1=C(C(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C=C4OC5=CC(=C(C=C35)Cl)O)O)Cl)Cl)C(=O)O
InChI
InChI=1S/C21H8Cl4O7/c22-9-2-7-14(4-12(9)26)31-15-5-13(27)10(23)3-8(15)21(7)17-16(20(30)32-21)11(24)1-6(18(17)25)19(28)29/h1-5,26-27H,(H,28,29)
InChIKey
SCYFNBCUMYNVDK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
3
Molar refractivity
115.03
TPSA
113.29
LogP / Solubility
WLOGP
5.98
MLOGP
5.3
XLogP3
5.5
Consensus LogP
5.59
Log S (ESOL)
-7.14
Class (ESOL)
Insoluble
Log S (Ali)
-8.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.61
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
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