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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
2093153-98-9 / 2-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
Basic Information
CAS
2093153-98-9
Multi CAS
No
Molecular Formula
C21H41NO9
Molecular Weight
451.600000
Exact Mass
451.278132
SMILES
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChI
InChI=1S/C21H41NO9/c1-2-4-23-6-8-25-10-12-27-14-16-29-18-20-31-21-19-30-17-15-28-13-11-26-9-7-24-5-3-22/h1H,3-22H2
InChIKey
HWOGUEROMVALKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Fraction Csp3
0.9
Rotatable bonds
27
H-bond acceptors
10
H-bond donors
1
Molar refractivity
115.26
TPSA
109.09
LogP / Solubility
WLOGP
-0.27
MLOGP
-0.21
XLogP3
-1.9
Consensus LogP
-0.79
Log S (ESOL)
-0.69
Class (ESOL)
Very soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.61
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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