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 | Shanghai | Inquiry |
798576-99-5 / 4-(2-carboxyethyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)heptanedioic acid
Basic Information
CAS
798576-99-5
Multi CAS
No
Molecular Formula
C25H27NO8
Molecular Weight
469.500000
Exact Mass
469.173667
InChI
InChI=1S/C25H27NO8/c27-21(28)9-12-25(13-10-22(29)30,14-11-23(31)32)26-24(33)34-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,26,33)(H,27,28)(H,29,30)(H,31,32)
InChIKey
DEILWPSAZJGRAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
12
H-bond acceptors
5
H-bond donors
4
Molar refractivity
121.55
TPSA
150.23
LogP / Solubility
WLOGP
3.86
MLOGP
3.43
XLogP3
2.5
Consensus LogP
3.26
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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