![CAS 439088-13-8 2-((3,3-dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-8-yl)oxy)acetic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/439088-13-8.gif)
CAS RN: 439088-13-8
2-((3,3-dibutyl-7-(methylthio)-1,1-dioxido-5-phenyl-2,3,4,5-tetrahydrobenzo[b][1,4]thiazepin-8-yl)oxy)acetic acid
- Product code: SSC-151971
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
439088-13-8 / 2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetic acid
Basic Information
CAS
439088-13-8
Multi CAS
No
Molecular Formula
C26H35NO5S2
Molecular Weight
505.700000
Exact Mass
505.195666
InChI
InChI=1S/C26H35NO5S2/c1-4-6-13-26(14-7-5-2)18-27(20-11-9-8-10-12-20)21-15-23(33-3)22(32-17-25(28)29)16-24(21)34(30,31)19-26/h8-12,15-16H,4-7,13-14,17-19H2,1-3H3,(H,28,29)
InChIKey
HLVCNERLDVNLEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
1
Molar refractivity
138.34
TPSA
83.91
LogP / Solubility
WLOGP
6.16
MLOGP
5.46
XLogP3
6.8
Consensus LogP
6.14
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.38
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.43
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5
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