CAS RN: 1408238-36-7
Des-(N-2-pyridyl-β-alanine Ethyl Ester) Dabigatran Etexilate 5-Ethyl Carboxylate (Dabigatran IMpurity)
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.20250224 | 50mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1408238-36-7
- Purity/Analytical Methods: >99.0%
1408238-36-7 / ethyl 2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carboxylate
Basic Information
CAS
1408238-36-7
Multi CAS
No
Molecular Formula
C26H33N5O4
Molecular Weight
479.600000
Exact Mass
479.253255
SMILES
CCCCCCOC(=O)NC(=N)C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)OCC
InChI
InChI=1S/C26H33N5O4/c1-4-6-7-8-15-35-26(33)30-24(27)18-9-12-20(13-10-18)28-17-23-29-21-16-19(25(32)34-5-2)11-14-22(21)31(23)3/h9-14,16,28H,4-8,15,17H2,1-3H3,(H2,27,30,33)
InChIKey
VHQNKPIHNBKDDL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
15
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
135.89
TPSA
118.33
LogP / Solubility
WLOGP
4.99
MLOGP
4.43
XLogP3
5.1
Consensus LogP
4.84
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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