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 |
1449390-66-2 / 2-[2-[2-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
Basic Information
CAS
1449390-66-2
Multi CAS
No
Molecular Formula
C20H31NO9
Molecular Weight
429.500000
Exact Mass
429.199882
SMILES
C1=CC=C(C=C1)COC(=O)NCCOCCOCCOCCOCCOCC(=O)O
InChI
InChI=1S/C20H31NO9/c22-19(23)17-29-15-14-28-13-12-27-11-10-26-9-8-25-7-6-21-20(24)30-16-18-4-2-1-3-5-18/h1-5H,6-17H2,(H,21,24)(H,22,23)
InChIKey
JEVLWNSJFGPKCP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
19
H-bond acceptors
8
H-bond donors
2
Molar refractivity
106.36
TPSA
121.78
LogP / Solubility
WLOGP
1.08
MLOGP
0.98
XLogP3
0.3
Consensus LogP
0.79
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.63
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)
-4.57
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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