![CAS 1297613-73-0 (11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-1-naphthalenyl-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1297613-73-0.gif)
CAS RN: 1297613-73-0
(11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-1-naphthalenyl-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 records4 with current stock1 grade group
- Product code: starshine_CAS1297613-73-0
- Purity/Analytical Methods: >99.0%
1297613-73-0 / 12-hydroxy-1,10-dinaphthalen-1-yl-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1297613-73-0
Multi CAS
No
Molecular Formula
C37H27O4P
Molecular Weight
566.600000
Exact Mass
566.164696
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=CC=CC6=CC=CC=C65)OP(=O)(OC7=C(C=CC1=C37)C8=CC=CC9=CC=CC=C98)O
InChI
InChI=1S/C37H27O4P/c38-42(39)40-35-31(29-13-5-9-23-7-1-3-11-27(23)29)17-15-25-19-21-37(33(25)35)22-20-26-16-18-32(36(41-42)34(26)37)30-14-6-10-24-8-2-4-12-28(24)30/h1-18H,19-22H2,(H,38,39)
InChIKey
UFZPMUOQEHOLDQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
32
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
167.27
TPSA
55.76
LogP / Solubility
WLOGP
9.38
MLOGP
8.3
XLogP3
9.3
Consensus LogP
8.99
Log S (ESOL)
-9.69
Class (ESOL)
Insoluble
Log S (Ali)
-10.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.37
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)
0.48
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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