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 | Shanghai | Inquiry |
2754384-59-1 / 3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
2754384-59-1
Multi CAS
No
Molecular Formula
C28H32N2O7
Molecular Weight
508.600000
Exact Mass
508.220951
InChI
InChI=1S/C28H32N2O7/c31-26(29-14-16-36-18-20-37-19-17-35-15-13-28(33)34)11-12-27(32)30-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-25(23)30/h1-8H,11-21H2,(H,29,31)(H,33,34)
InChIKey
QBNKTDRYOJRHQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
2
Molar refractivity
137.01
TPSA
114.4
LogP / Solubility
WLOGP
2.35
MLOGP
2.11
XLogP3
1.1
Consensus LogP
1.85
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.15
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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