![CAS 1585988-92-6 “(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-phenanthrenyl-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1585988-92-6.gif)
CAS RN: 1585988-92-6
“(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-phenanthrenyl-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin”
Product Availability
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS1585988-92-6
- Purity/Analytical Methods: >99.0%
1585988-92-6 / 12-hydroxy-1,10-di(phenanthren-9-yl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1585988-92-6
Multi CAS
No
Molecular Formula
C45H31O4P
Molecular Weight
666.700000
Exact Mass
666.195996
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC6=CC=CC=C6C7=CC=CC=C75)OP(=O)(OC8=C(C=CC1=C38)C9=CC1=CC=CC=C1C1=CC=CC=C19)O
InChI
InChI=1S/C45H31O4P/c46-50(47)48-43-37(39-25-29-9-1-3-11-31(29)33-13-5-7-15-35(33)39)19-17-27-21-23-45(41(27)43)24-22-28-18-20-38(44(49-50)42(28)45)40-26-30-10-2-4-12-32(30)34-14-6-8-16-36(34)40/h1-20,25-26H,21-24H2,(H,46,47)
InChIKey
GMCOBEDKNDREBU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
40
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
202.28
TPSA
55.76
LogP / Solubility
WLOGP
11.68
MLOGP
10.34
XLogP3
11.8
Consensus LogP
11.27
Log S (ESOL)
-11.79
Class (ESOL)
Insoluble
Log S (Ali)
-13.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.93
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)
1.51
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
9
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![CAS 1587727-31-8 2-((S)-1-((2S,5R)-5-(4-CHLORO-5-FLUORO-2-(TRIFLUOROMETHYL)PHENYL)TETRAHYDROFURAN-2-YL)ETHYL)-7-(4-METHYL-1H-IMIDAZOL-1-YL)-3,4-DIHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-1,6-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1587727-31-8.gif)
