![CAS 1258327-05-7 (11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis(4-chlorophenyl)-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258327-05-7.gif)
CAS RN: 1258327-05-7
(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-bis(4-chlorophenyl)-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS1258327-05-7
- Purity/Analytical Methods: >99.0%
1258327-05-7 / 1,10-bis(4-chlorophenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1258327-05-7
Multi CAS
No
Molecular Formula
C29H21Cl2O4P
Molecular Weight
535.300000
Exact Mass
534.055452
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC=C(C=C5)Cl)OP(=O)(OC6=C(C=CC1=C36)C7=CC=C(C=C7)Cl)O
InChI
InChI=1S/C29H21Cl2O4P/c30-21-7-1-17(2-8-21)23-11-5-19-13-15-29-16-14-20-6-12-24(18-3-9-22(31)10-4-18)28(26(20)29)35-36(32,33)34-27(23)25(19)29/h1-12H,13-16H2,(H,32,33)
InChIKey
WIEZAXAYYNDZFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.28
TPSA
55.76
LogP / Solubility
WLOGP
8.38
MLOGP
7.41
XLogP3
8.1
Consensus LogP
7.96
Log S (ESOL)
-8.8
Class (ESOL)
Insoluble
Log S (Ali)
-10
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.33
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)
-0.04
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
7
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![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)
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