Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.001g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.001g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1435938-24-1 / bis(2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)ethoxy]ethanol);(E)-but-2-enedioic acid
Basic Information
CAS
1435938-24-1
Multi CAS
No
Molecular Formula
C46H54N6O8S2
Molecular Weight
899.200000
Exact Mass
898.444883
SMILES
[2H]C1(C(N(C(C(N1CCOCCO)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3SC4=CC=CC=C42)([2H])[2H])[2H].[2H]C1(C(N(C(C(N1CCOCCO)([2H])[2H])([2H])[2H])C2=NC3=CC=CC=C3SC4=CC=CC=C42)([2H])[2H])[2H].C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C21H25N3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h2*1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/i2*9D2,10D2,11D2,12D2;
InChIKey
ZTHJULTYCAQOIJ-UXUYVNHUSA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.35
Rotatable bonds
12
H-bond acceptors
14
H-bond donors
4
Molar refractivity
242.66
TPSA
171.2
LogP / Solubility
WLOGP
5.42
MLOGP
4.85
XLogP3
5.42
Consensus LogP
5.23
Log S (ESOL)
-8.23
Class (ESOL)
Insoluble
Log S (Ali)
-10.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.34
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)
-4.26
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H336 (100%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P261, P264, P270, P271, P301+P317, P304+P340, P319, P330, P403+P233, P405, and P501
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