CAS RN: 1381757-44-3
Dabigatran Etexilate N-Oxide
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.20250409 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1381757-44-3
- Purity/Analytical Methods: >99.0%
1381757-44-3 / ethyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-(1-oxidopyridin-1-ium-2-yl)amino]propanoate
Basic Information
CAS
1381757-44-3
Multi CAS
No
Molecular Formula
C34H41N7O6
Molecular Weight
643.700000
Exact Mass
643.311832
SMILES
CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=[N+]4[O-]
InChI
InChI=1S/C34H41N7O6/c1-4-6-7-10-21-47-34(44)38-32(35)24-12-15-26(16-13-24)36-23-29-37-27-22-25(14-17-28(27)39(29)3)33(43)40(20-18-31(42)46-5-2)30-11-8-9-19-41(30)45/h8-9,11-17,19,22,36H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,38,44)
InChIKey
ODWAOSMOSLZPGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
21
Fraction Csp3
0.35
Rotatable bonds
15
H-bond acceptors
10
H-bond donors
3
Molar refractivity
178.27
TPSA
165.58
LogP / Solubility
WLOGP
5.05
MLOGP
4.5
XLogP3
4.3
Consensus LogP
4.62
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-8.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.84
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)
-3.06
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
4.5
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