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 | Hong Kong | Inquiry |
1807518-77-9 / 3-[2-[2-[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
1807518-77-9
Multi CAS
No
Molecular Formula
C25H31NO7
Molecular Weight
457.500000
Exact Mass
457.210052
SMILES
CN(CCOCCOCCOCCC(=O)O)C(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
InChI
InChI=1S/C25H31NO7/c1-26(11-13-31-15-17-32-16-14-30-12-10-24(27)28)25(29)33-18-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-9,23H,10-18H2,1H3,(H,27,28)
InChIKey
JKEBDIJQSKVIID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
14
H-bond acceptors
6
H-bond donors
1
Molar refractivity
122.41
TPSA
94.53
LogP / Solubility
WLOGP
3.39
MLOGP
3.02
XLogP3
2.3
Consensus LogP
2.9
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.1
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
