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 | Hong Kong | Inquiry |
1807537-41-2 / (2,3,4,5,6-pentafluorophenyl) 3-[2-[3-oxo-3-[4-[3-oxo-3-(2-oxoazetidin-1-yl)propyl]anilino]propoxy]ethoxy]propanoate
Basic Information
CAS
1807537-41-2
Multi CAS
No
Molecular Formula
C26H25F5N2O7
Molecular Weight
572.500000
Exact Mass
572.158192
SMILES
C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)NC(=O)CCOCCOCCC(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C26H25F5N2O7/c27-21-22(28)24(30)26(25(31)23(21)29)40-20(37)9-12-39-14-13-38-11-8-17(34)32-16-4-1-15(2-5-16)3-6-18(35)33-10-7-19(33)36/h1-2,4-5H,3,6-14H2,(H,32,34)
InChIKey
MEJZOTXDECUGKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
14
H-bond acceptors
7
H-bond donors
1
Molar refractivity
127.47
TPSA
111.24
LogP / Solubility
WLOGP
3.43
MLOGP
3.06
XLogP3
1.8
Consensus LogP
2.76
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.91
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
