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CAS 1795787-09-5 N-Acetyl-S-(2,2-dichloroethenyl)-L-cysteine-13C,d3 molecular structure lightbox
CAS RN: 1795787-09-5

N-Acetyl-S-(2,2-dichloroethenyl)-L-cysteine-13C,d3

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250617 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1795787-09-5
  • Purity/Analytical Methods: >99.0%
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1795787-09-5 / (2R)-3-(2,2-dichloroethenylsulfanyl)-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid

Standard CAS: 1795787-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1795787-09-5
Multi CAS
No
Molecular Formula
C7H9Cl2NO3S
Molecular Weight
262.130000
Exact Mass
260.990205
SMILES
[2H]C([2H])([2H])[13C](=O)N[C@@H](CSC=C(Cl)Cl)C(=O)O
InChI
InChI=1S/C7H9Cl2NO3S/c1-4(11)10-5(7(12)13)2-14-3-6(8)9/h3,5H,2H2,1H3,(H,10,11)(H,12,13)/t5-/m0/s1/i1D3,4+1
InChIKey
VDYGORWCAPEHPX-RIVLQAMOSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.49
TPSA
66.4

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.4
Consensus LogP
1.46
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.82
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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