CAS RN: 949588-03-8
1-benzyl 16-(2,5-dioxopyrrolidin-1-yl) hexadecanedioate
- Product code: SSC-210144
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 |
949588-03-8 / 1-O-benzyl 16-O-(2,5-dioxopyrrolidin-1-yl) hexadecanedioate
Basic Information
CAS
949588-03-8
Multi CAS
No
Molecular Formula
C27H39NO6
Molecular Weight
473.600000
Exact Mass
473.277738
InChI
InChI=1S/C27H39NO6/c29-24-20-21-25(30)28(24)34-27(32)19-15-10-8-6-4-2-1-3-5-7-9-14-18-26(31)33-22-23-16-12-11-13-17-23/h11-13,16-17H,1-10,14-15,18-22H2
InChIKey
ZFQZNKHKXYJIKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
18
H-bond acceptors
6
Molar refractivity
128.06
TPSA
89.98
LogP / Solubility
WLOGP
5.8
MLOGP
5.14
XLogP3
6.6
Consensus LogP
5.85
Log S (ESOL)
-5.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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