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 | Shanghai | Inquiry |
2128735-24-8 / 3-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethyldisulfanyl]propanoic acid
Basic Information
CAS
2128735-24-8
Multi CAS
No
Molecular Formula
C12H16N2O5S2
Molecular Weight
332.400000
Exact Mass
332.050064
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCSSCCC(=O)O
InChI
InChI=1S/C12H16N2O5S2/c15-9(3-6-14-10(16)1-2-11(14)17)13-5-8-21-20-7-4-12(18)19/h1-2H,3-8H2,(H,13,15)(H,18,19)
InChIKey
MQYOVZAKKXDVHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
6
H-bond donors
2
Molar refractivity
80.66
TPSA
103.78
LogP / Solubility
WLOGP
0.27
MLOGP
0.26
Consensus LogP
0.18
Log S (ESOL)
-1.41
Class (ESOL)
Soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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