CAS RN: 1329792-63-3
Atovaquone-D5
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250218 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1329792-63-3
- Purity/Analytical Methods: >99.0%
1329792-63-3 / 3-[4-(4-chlorophenyl)-1,2,2,6,6-pentadeuteriocyclohexyl]-4-hydroxynaphthalene-1,2-dione
Basic Information
CAS
1329792-63-3
Multi CAS
No
Molecular Formula
C22H19ClO3
Molecular Weight
371.900000
Exact Mass
371.133656
SMILES
[2H]C1(CC(CC(C1([2H])C2=C(C3=CC=CC=C3C(=O)C2=O)O)([2H])[2H])C4=CC=C(C=C4)Cl)[2H]
InChI
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,15,24H,5-8H2/i7D2,8D2,15D
InChIKey
BSJMWHQBCZFXBR-YNUDWXFUSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
101.48
TPSA
54.37
LogP / Solubility
WLOGP
5.35
MLOGP
4.73
XLogP3
5.2
Consensus LogP
5.09
Log S (ESOL)
-5.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.72
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1329838-71-2 1-[4-AMino-7-(3-hydroxypropyl)-5-(4-Methylphenyl)-7H-pyrrolo[2,3-d]pyriMidin-6-yl]-2-chloro-ethanone-d6 molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB02543033.gif)