CAS RN: 87500-74-1
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Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250603 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS87500-74-1
- Purity/Analytical Methods: >99.0%
87500-74-1 / (2S,3S)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-(sulfoamino)butanoic acid
Basic Information
CAS
87500-74-1
Multi CAS
Yes
Molecular Formula
C13H19N5O9S2
Molecular Weight
453.500000
Exact Mass
453.062420
InChI
InChI=1S/C13H19N5O9S2/c1-5(18-29(24,25)26)7(10(20)21)16-9(19)8(6-4-28-12(14)15-6)17-27-13(2,3)11(22)23/h4-5,7,18H,1-3H3,(H2,14,15)(H,16,19)(H,20,21)(H,22,23)(H,24,25,26)/b17-8-/t5-,7-/m0/s1
InChIKey
IBLNMEMSULYOOK-VEHQQRBSSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.46
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
6
Molar refractivity
99.58
TPSA
230.6
LogP / Solubility
WLOGP
-1.34
MLOGP
-1.15
XLogP3
-0.5
Consensus LogP
-1
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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