CAS RN: 53587-29-4
3-(3,4-DIHYDROXYPHENYL-2,5,6-D3)-L-ALANINE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260305 | 100mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS53587-29-4
- Purity/Analytical Methods: >99.0%
53587-29-4 / (2S)-2-amino-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
Basic Information
CAS
53587-29-4
Multi CAS
Yes
Molecular Formula
C9H11NO4
Molecular Weight
200.210000
Exact Mass
200.087638
InChI
InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/i1D,2D,4D
InChIKey
WTDRDQBEARUVNC-UOCCHMHCSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
4
Molar refractivity
49.09
TPSA
103.78
LogP / Solubility
WLOGP
0.05
MLOGP
0.05
XLogP3
-2.7
Consensus LogP
-0.87
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
