![CAS 1412439-82-7 (11aS)-5-oxide-3,7-bis(3,5-diMethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-Diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1412439-82-7.gif)
CAS RN: 1412439-82-7
(11aS)-5-oxide-3,7-bis(3,5-diMethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-Diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: starshine_CAS1412439-82-7
- Purity/Analytical Methods: >99.0%
1412439-82-7 / 1,10-bis(3,5-dimethylphenyl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1412439-82-7
Multi CAS
No
Molecular Formula
C33H31O4P
Molecular Weight
522.600000
Exact Mass
522.195996
SMILES
CC1=CC(=CC(=C1)C2=C3C4=C(CCC45CCC6=C5C(=C(C=C6)C7=CC(=CC(=C7)C)C)OP(=O)(O3)O)C=C2)C
InChI
InChI=1S/C33H31O4P/c1-19-13-20(2)16-25(15-19)27-7-5-23-9-11-33-12-10-24-6-8-28(26-17-21(3)14-22(4)18-26)32(30(24)33)37-38(34,35)36-31(27)29(23)33/h5-8,13-18H,9-12H2,1-4H3,(H,34,35)
InChIKey
LABIHUYAKNNSLB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
24
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
151.21
TPSA
55.76
LogP / Solubility
WLOGP
8.3
MLOGP
7.35
XLogP3
8.3
Consensus LogP
7.98
Log S (ESOL)
-8.65
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.19
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)
-0.01
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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