CAS RN: 1217310-65-0
Quetiapine-d4 HeMifuMarate
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.20251021 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1217310-65-0
- Purity/Analytical Methods: >99.0%
1217310-65-0 / bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]-1,1,2,2-tetradeuterioethanol);bis((E)-but-2-enedioic acid)
Basic Information
CAS
1217310-65-0
Multi CAS
No
Molecular Formula
C50H58N6O12S2
Molecular Weight
1007.200000
Exact Mass
1006.405628
SMILES
[2H]C(O)(C(OCCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C24)([2H])[2H])[2H].[2H]C(O)(C(OCCN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C24)([2H])[2H])[2H].C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C21H25N3O2S.2C4H4O4/c2*25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;2*5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+/i2*14D2,16D2;;
InChIKey
SGKKPPGSCBIFAM-PSAPTRNMSA-N
Computed Properties
Structural Parameters
Heavy atom count
70
Aromatic heavy atom count
24
Fraction Csp3
0.32
Rotatable bonds
14
H-bond acceptors
16
H-bond donors
6
Molar refractivity
267.07
TPSA
245.8
LogP / Solubility
WLOGP
5.14
MLOGP
4.62
XLogP3
5.14
Consensus LogP
4.97
Log S (ESOL)
-8.6
Class (ESOL)
Insoluble
Log S (Ali)
-11.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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