CAS RN: 2757729-91-0
TTF32
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.20250707 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2757729-91-0
- Purity/Analytical Methods: >99.0%
2757729-91-0 / 3-[2-[4,5-bis(3-carboxyphenyl)-1,3-dithiol-2-ylidene]-5-(3-carboxyphenyl)-1,3-dithiol-4-yl]benzoic acid
Basic Information
CAS
2757729-91-0
Multi CAS
No
Molecular Formula
C34H20O8S4
Molecular Weight
684.800000
Exact Mass
684.004102
InChI
InChI=1S/C34H20O8S4/c35-29(36)21-9-1-5-17(13-21)25-26(18-6-2-10-22(14-18)30(37)38)44-33(43-25)34-45-27(19-7-3-11-23(15-19)31(39)40)28(46-34)20-8-4-12-24(16-20)32(41)42/h1-16H,(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
XTPIIZCAUUIRCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
24
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
4
Molar refractivity
184.62
TPSA
149.2
LogP / Solubility
WLOGP
8.92
MLOGP
7.91
XLogP3
7.2
Consensus LogP
8.01
Log S (ESOL)
-9.56
Class (ESOL)
Insoluble
Log S (Ali)
-11.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.47
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)
-0.57
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
5.5
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