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 | Shenzhen | Inquiry |
258332-56-8 / 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethyl]amino]acetic acid
Basic Information
CAS
258332-56-8
Multi CAS
No
Molecular Formula
C29H31NO5
Molecular Weight
473.600000
Exact Mass
473.220223
SMILES
CC(C)(C)OC1=CC=C(C=C1)CCN(CC(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C29H31NO5/c1-29(2,3)35-21-14-12-20(13-15-21)16-17-30(18-27(31)32)28(33)34-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26H,16-19H2,1-3H3,(H,31,32)
InChIKey
LZLFEJRTKMYGTQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.31
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
134.8
TPSA
76.07
LogP / Solubility
WLOGP
5.74
MLOGP
5.09
XLogP3
5.7
Consensus LogP
5.51
Log S (ESOL)
-6.25
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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