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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | >95% | 0 Out of Stock | Beijing | Inquiry |
205526-31-4 / (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3,4,5-trifluorophenyl)propanoic acid
Basic Information
CAS
205526-31-4
Multi CAS
No
Molecular Formula
C24H18F3NO4
Molecular Weight
441.400000
Exact Mass
441.118793
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CC4=CC(=C(C(=C4)F)F)F)C(=O)O
InChI
InChI=1S/C24H18F3NO4/c25-19-9-13(10-20(26)22(19)27)11-21(23(29)30)28-24(31)32-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-10,18,21H,11-12H2,(H,28,31)(H,29,30)/t21-/m1/s1
InChIKey
VNMUACAZWGQRRL-OAQYLSRUSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
109.65
TPSA
75.63
LogP / Solubility
WLOGP
4.64
MLOGP
4.11
XLogP3
4.9
Consensus LogP
4.55
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
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)
-2.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
