CAS RN: 1216615-94-9
3-Benzyloxy-α-(N-butyryl-d3)-aminopropionitrile
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.20260511 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1216615-94-9
- Purity/Analytical Methods: >99.0%
1216615-94-9 / N-(1-cyano-2-phenylmethoxyethyl)-5,5,5-trideuteriopentanamide
Basic Information
CAS
1216615-94-9
Multi CAS
No
Molecular Formula
C15H20N2O2
Molecular Weight
263.350000
Exact Mass
263.171308
SMILES
[2H]C([2H])([2H])CCCC(=O)NC(COCC1=CC=CC=C1)C#N
InChI
InChI=1S/C15H20N2O2/c1-2-3-9-15(18)17-14(10-16)12-19-11-13-7-5-4-6-8-13/h4-8,14H,2-3,9,11-12H2,1H3,(H,17,18)/i1D3
InChIKey
XJSSSDFJRLJGKQ-FIBGUPNXSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.17
TPSA
62.12
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.1
Consensus LogP
2.21
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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