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CAS 52844-67-4 H-CYS(BZL)-OET HCL molecular structure lightbox
CAS RN: 52844-67-4

H-CYS(BZL)-OET HCL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS52844-67-4
  • Purity/Analytical Methods: >99.0%
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52844-67-4 / ethyl (2R)-2-amino-3-benzylsulfanylpropanoate;hydrochloride

Standard CAS: 52844-67-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52844-67-4
Multi CAS
Yes
Molecular Formula
C12H18CLNO2S
Molecular Weight
275.800000
Exact Mass
275.074678
InChI
InChI=1S/C12H17NO2S.ClH/c1-2-15-12(14)11(13)9-16-8-10-6-4-3-5-7-10;/h3-7,11H,2,8-9,13H2,1H3;1H/t11-;/m0./s1
InChIKey
PGEVGMOTJUZUKY-MERQFXBCSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.46
TPSA
52.32

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-2.82

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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