![CAS 2757287-30-0 Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin, 2,6-bis[4-(1,1-dimethylethyl)phenyl]-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-, 4-oxide, (11bS)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757287-30-0.gif)
CAS RN: 2757287-30-0
Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin, 2,6-bis[4-(1,1-dimethylethyl)phenyl]-8,9,10,11,12,13,14,15-octahydro-4-hydroxy-, 4-oxide, (11bS)-
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: starshine_CAS2757287-30-0
- Purity/Analytical Methods: >99.0%
2757287-30-0 / 10,16-bis(4-tert-butylphenyl)-13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide
Basic Information
CAS
2757287-30-0
Multi CAS
No
Molecular Formula
C40H45O4P
Molecular Weight
620.800000
Exact Mass
620.305547
InChI
InChI=1S/C40H45O4P/c1-39(2,3)29-19-15-25(16-20-29)33-23-27-11-7-9-13-31(27)35-36-32-14-10-8-12-28(32)24-34(38(36)44-45(41,42)43-37(33)35)26-17-21-30(22-18-26)40(4,5)6/h15-24H,7-14H2,1-6H3,(H,41,42)
InChIKey
USYXGKDLBZQNNB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
24
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
184.52
TPSA
55.76
LogP / Solubility
WLOGP
10.91
MLOGP
9.65
XLogP3
11.7
Consensus LogP
10.75
Log S (ESOL)
-10.83
Class (ESOL)
Insoluble
Log S (Ali)
-12.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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