CAS RN: 1795138-51-0
Clavulanic Acid Imidazole Derivative – Labeled d3
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.20250902 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1795138-51-0
- Purity/Analytical Methods: >99.0%
1795138-51-0 / 4-hydroxy-1-[[(E)-3-oxo-3-(2,4,5-trideuterioimidazol-1-yl)prop-1-enyl]amino]butan-2-one
Basic Information
CAS
1795138-51-0
Multi CAS
No
Molecular Formula
C10H13N3O3
Molecular Weight
226.250000
Exact Mass
226.114522
SMILES
[2H]C1=C(N(C(=N1)[2H])C(=O)/C=C/NCC(=O)CCO)[2H]
InChI
InChI=1S/C10H13N3O3/c14-6-2-9(15)7-11-3-1-10(16)13-5-4-12-8-13/h1,3-5,8,11,14H,2,6-7H2/b3-1+/i4D,5D,8D
InChIKey
XTQFPQZZZXNBRC-VNOQJKHCSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
56.71
TPSA
84.22
LogP / Solubility
WLOGP
-0.42
MLOGP
-0.37
XLogP3
-0.3
Consensus LogP
-0.36
Log S (ESOL)
-0.79
Class (ESOL)
Very soluble
Log S (Ali)
-1.09
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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