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CAS 1642559-71-4 INDEX NAME NOT YET ASSIGNED molecular structure lightbox
CAS RN: 1642559-71-4

INDEX NAME NOT YET ASSIGNED

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1642559-71-4
  • Purity/Analytical Methods: >99.0%
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1642559-71-4 / sodium (4S)-2-[[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-carboxymethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

Standard CAS: 1642559-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1642559-71-4
Multi CAS
No
Molecular Formula
C16H20N3NaO6S
Molecular Weight
405.400000
Exact Mass
405.097051
SMILES
CC1([C@@H](NC(S1)C(C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)[O-])C.[Na+]
InChI
InChI=1S/C16H21N3O6S.Na/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25);/q;+1/p-1/t9-,10?,11+,13?;/m1./s1
InChIKey
OWFQIGGKWCUTRP-FQBITWOQSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
5
Molar refractivity
91.99
TPSA
164.81

LogP / Solubility

WLOGP
-4.47
MLOGP
-3.91
XLogP3
-4.47
Consensus LogP
-4.28
Log S (ESOL)
0.7
Class (ESOL)
Highly soluble
Log S (Ali)
0.35
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.7
Class (SILICOS-IT)
Highly 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)
-8.37

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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