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: 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1431291-44-9 / (2,3,5,6-tetrafluorophenyl) 3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoate
Basic Information
CAS
1431291-44-9
Multi CAS
No
Molecular Formula
C20H20F4N2O7
Molecular Weight
476.400000
Exact Mass
476.120664
SMILES
C1=CC(=O)N(C1=O)CCC(=O)NCCOCCOCCC(=O)OC2=C(C(=CC(=C2F)F)F)F
InChI
InChI=1S/C20H20F4N2O7/c21-12-11-13(22)19(24)20(18(12)23)33-17(30)4-7-31-9-10-32-8-5-25-14(27)3-6-26-15(28)1-2-16(26)29/h1-2,11H,3-10H2,(H,25,27)
InChIKey
HHXSYLTYQVHXMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
13
H-bond acceptors
7
H-bond donors
1
Molar refractivity
101.65
TPSA
111.24
LogP / Solubility
WLOGP
1
MLOGP
0.92
XLogP3
0.2
Consensus LogP
0.71
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.15
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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