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CAS 1225580-94-8 Acamprosate-d3 Calcium molecular structure lightbox
CAS RN: 1225580-94-8

Acamprosate-d3 Calcium

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260314 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1225580-94-8
  • Purity/Analytical Methods: >99.0%
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1225580-94-8 / calcium 3-[(2,2,2-trideuterioacetyl)amino]propane-1-sulfonate

Standard CAS: 1225580-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1225580-94-8
Multi CAS
No
Molecular Formula
C5H10CaNO4S+
Molecular Weight
223.300000
Exact Mass
223.014475
SMILES
[2H]C([2H])([2H])C(=O)NCCCS(=O)(=O)[O-].[Ca+2]
InChI
InChI=1S/C5H11NO4S.Ca/c1-5(7)6-3-2-4-11(8,9)10;/h2-4H2,1H3,(H,6,7)(H,8,9,10);/q;+2/p-1/i1D3;
InChIKey
WPEXQWVYZZXPJW-NIIDSAIPSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.8
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.62
TPSA
86.3

LogP / Solubility

WLOGP
-1.32
MLOGP
-1.16
XLogP3
-1.32
Consensus LogP
-1.27
Log S (ESOL)
-0.11
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.47
Class (SILICOS-IT)
Very 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

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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