CAS RN: 745055-91-8
(S)-1-(2-AMINO-2-CARBOXYETHYL)-3-(2-CARBOXYBENZYL)PYRIMIDINE-2,4-DIONE
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.20260323 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS745055-91-8
- Purity/Analytical Methods: >99.0%
745055-91-8 / 2-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
Basic Information
CAS
745055-91-8
Multi CAS
Yes
Molecular Formula
C15H15N3O6
Molecular Weight
333.300000
Exact Mass
333.096085
InChI
InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-3-1-2-4-10(9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKey
UUIYULWYHDSXHL-NSHDSACASA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
3
Molar refractivity
83.08
TPSA
144.62
LogP / Solubility
WLOGP
-0.83
MLOGP
-0.72
XLogP3
-3.2
Consensus LogP
-1.58
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
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)
-5.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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