Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 6
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | -- | 1 In Stock | Shenzhen | Inquiry |
| 0.1g | >95% | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | -- | 1 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 1 In Stock | Beijing | Inquiry |
| 1g | -- | 1 In Stock | Hong Kong | Inquiry |
| 1g | >95% | 1 In Stock | Hong Kong | Inquiry |
1613752-50-3 / 3-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
1613752-50-3
Multi CAS
No
Molecular Formula
C22H40O11
Molecular Weight
480.500000
Exact Mass
480.257062
SMILES
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C22H40O11/c1-2-4-25-6-8-27-10-12-29-14-16-31-18-20-33-21-19-32-17-15-30-13-11-28-9-7-26-5-3-22(23)24/h1H,3-21H2,(H,23,24)
InChIKey
HWLRFSSDXOQYHP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.86
Rotatable bonds
28
H-bond acceptors
10
H-bond donors
1
Molar refractivity
118.46
TPSA
120.37
LogP / Solubility
WLOGP
0.24
MLOGP
0.25
XLogP3
-1.5
Consensus LogP
-0.34
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-6.35
Class (SILICOS-IT)
Insoluble
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)
-5.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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