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CAS 252930-37-3 ATPO molecular structure lightbox
CAS RN: 252930-37-3

ATPO

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250727 25mg / 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS252930-37-3
  • Purity/Analytical Methods: >99.0%
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252930-37-3 / (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid

Standard CAS: 252930-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252930-37-3
Multi CAS
No
Molecular Formula
C11H19N2O7P
Molecular Weight
322.250000
Exact Mass
322.092988
SMILES
CC(C)(C)C1=C(C(=NO1)OCP(=O)(O)O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)
InChIKey
AGSOOCUNMTYPSE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
72.06
TPSA
156.11

LogP / Solubility

WLOGP
0.44
MLOGP
0.4
XLogP3
-2.7
Consensus LogP
-0.62
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately 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)
-4.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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