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 |
1313390-76-9 / (2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenoxypyrrolidine-2-carboxylic acid
Basic Information
CAS
1313390-76-9
Multi CAS
No
Molecular Formula
C26H23NO5
Molecular Weight
429.500000
Exact Mass
429.157623
SMILES
C1[C@H](CN([C@@H]1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC5=CC=CC=C5
InChI
InChI=1S/C26H23NO5/c28-25(29)24-14-18(32-17-8-2-1-3-9-17)15-27(24)26(30)31-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23-24H,14-16H2,(H,28,29)/t18-,24+/m1/s1
InChIKey
DGFDLAYDYAXDTJ-KOSHJBKYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
118.67
TPSA
76.07
LogP / Solubility
WLOGP
4.54
MLOGP
4.02
XLogP3
4.7
Consensus LogP
4.42
Log S (ESOL)
-5.45
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5
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