![CAS 804567-17-7 1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)azepane molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/804567-17-7.gif)
CAS RN: 804567-17-7
1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)azepane
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250606 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS804567-17-7
- Purity/Analytical Methods: >99.0%
804567-17-7 / 1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yl)azepane
Basic Information
CAS
804567-17-7
Multi CAS
No
Molecular Formula
C26H32NO2P
Molecular Weight
421.500000
Exact Mass
421.217066
InChI
InChI=1S/C26H32NO2P/c1-2-8-18-27(17-7-1)30-28-23-15-13-19-9-3-5-11-21(19)25(23)26-22-12-6-4-10-20(22)14-16-24(26)29-30/h13-16H,1-12,17-18H2
InChIKey
JUCOTCALCFFZKK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
15
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
126.03
TPSA
29.52
LogP / Solubility
WLOGP
7.56
MLOGP
6.68
XLogP3
7.6
Consensus LogP
7.28
Log S (ESOL)
-7.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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)
0.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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