![CAS 1258327-04-6 (11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-diphenyl-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258327-04-6.gif)
CAS RN: 1258327-04-6
(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-diphenyl-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 records3 with current stock1 grade group
- Product code: starshine_CAS1258327-04-6
- Purity/Analytical Methods: >99.0%
1258327-04-6 / 12-hydroxy-1,10-diphenyl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1258327-04-6
Multi CAS
No
Molecular Formula
C29H23O4P
Molecular Weight
466.500000
Exact Mass
466.133396
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC=C5)OP(=O)(OC6=C(C=CC1=C36)C7=CC=CC=C7)O
InChI
InChI=1S/C29H23O4P/c30-34(31)32-27-23(19-7-3-1-4-8-19)13-11-21-15-17-29(25(21)27)18-16-22-12-14-24(28(33-34)26(22)29)20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,31)
InChIKey
XPLOWQOMQSVXLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
132.26
TPSA
55.76
LogP / Solubility
WLOGP
7.07
MLOGP
6.25
XLogP3
6.8
Consensus LogP
6.71
Log S (ESOL)
-7.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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