CAS RN: 1216840-94-6
Doxylamine-d5 Succinate
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.20250226 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1216840-94-6
- Purity/Analytical Methods: >99.0%
1216840-94-6 / butanedioic acid;N,N-dimethyl-2-[1-(2,3,4,5,6-pentadeuteriophenyl)-1-pyridin-2-ylethoxy]ethanamine
Basic Information
CAS
1216840-94-6
Multi CAS
No
Molecular Formula
C21H28N2O5
Molecular Weight
393.500000
Exact Mass
393.231206
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C(C)(C2=CC=CC=N2)OCCN(C)C)[2H])[2H].C(CC(=O)O)C(=O)O
InChI
InChI=1S/C17H22N2O.C4H6O4/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;5-3(6)1-2-4(7)8/h4-12H,13-14H2,1-3H3;1-2H2,(H,5,6)(H,7,8)/i4D,5D,6D,9D,10D;
InChIKey
KBAUFVUYFNWQFM-NBTFKYQWSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
106.14
TPSA
99.96
LogP / Solubility
WLOGP
2.86
MLOGP
2.54
XLogP3
2.86
Consensus LogP
2.75
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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