![CAS 1258327-03-5 (11aS)-5-hydroxy-10,11,12,13-tetrahydro-5-oxide-Diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1258327-03-5.gif)
CAS RN: 1258327-03-5
(11aS)-5-hydroxy-10,11,12,13-tetrahydro-5-oxide-Diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: starshine_CAS1258327-03-5
- Purity/Analytical Methods: >99.0%
1258327-03-5 / 12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide
Basic Information
CAS
1258327-03-5
Multi CAS
No
Molecular Formula
C17H15O4P
Molecular Weight
314.270000
Exact Mass
314.070796
SMILES
C1CC23CCC4=C2C(=CC=C4)OP(=O)(OC5=CC=CC1=C35)O
InChI
InChI=1S/C17H15O4P/c18-22(19)20-13-5-1-3-11-7-9-17(15(11)13)10-8-12-4-2-6-14(21-22)16(12)17/h1-6H,7-10H2,(H,18,19)
InChIKey
OEAQDVPNNVXKDD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.29
H-bond acceptors
3
H-bond donors
1
Molar refractivity
81.39
TPSA
55.76
LogP / Solubility
WLOGP
3.74
MLOGP
3.3
XLogP3
3.6
Consensus LogP
3.55
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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