![CAS 1258327-06-8 (11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis([1,1′-biphenyl]-4-yl)-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258327-06-8.gif)
CAS RN: 1258327-06-8
(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis([1,1′-biphenyl]-4-yl)-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock1 grade group
- Product code: starshine_CAS1258327-06-8
- Purity/Analytical Methods: >99.0%
1258327-06-8 / 12-hydroxy-1,10-bis(4-phenylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1258327-06-8
Multi CAS
No
Molecular Formula
C41H31O4P
Molecular Weight
618.700000
Exact Mass
618.195996
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC=C(C=C5)C6=CC=CC=C6)OP(=O)(OC7=C(C=CC1=C37)C8=CC=C(C=C8)C9=CC=CC=C9)O
InChI
InChI=1S/C41H31O4P/c42-46(43)44-39-35(31-15-11-29(12-16-31)27-7-3-1-4-8-27)21-19-33-23-25-41(37(33)39)26-24-34-20-22-36(40(45-46)38(34)41)32-17-13-30(14-18-32)28-9-5-2-6-10-28/h1-22H,23-26H2,(H,42,43)
InChIKey
GKIAGFOQUKNWCU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
36
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
183.13
TPSA
55.76
LogP / Solubility
WLOGP
10.4
MLOGP
9.21
XLogP3
10.1
Consensus LogP
9.9
Log S (ESOL)
-10.55
Class (ESOL)
Insoluble
Log S (Ali)
-12.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.8
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)
0.89
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
8
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