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 | Shenzhen | Inquiry |
205526-27-8 / (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
Basic Information
CAS
205526-27-8
Multi CAS
No
Molecular Formula
C25H20F3NO4
Molecular Weight
455.400000
Exact Mass
455.134443
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CC4=CC(=CC=C4)C(F)(F)F)C(=O)O
InChI
InChI=1S/C25H20F3NO4/c26-25(27,28)16-7-5-6-15(12-16)13-22(23(30)31)29-24(32)33-14-21-19-10-3-1-8-17(19)18-9-2-4-11-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKey
AJMRBDCOLBEYRZ-QFIPXVFZSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
114.78
TPSA
75.63
LogP / Solubility
WLOGP
5.24
MLOGP
4.64
XLogP3
5.5
Consensus LogP
5.13
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.69
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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
