CAS RN: 1314533-27-1
MSDC-0602K
Product Availability
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5 package records3 with current stock1 grade group
- Product code: starshine_CAS1314533-27-1
- Purity/Analytical Methods: >99.0%
1314533-27-1 / potassium 5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-3-ide-2,4-dione
Basic Information
CAS
1314533-27-1
Multi CAS
No
Molecular Formula
C19H16KNO5S
Molecular Weight
409.500000
Exact Mass
409.038625
SMILES
COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)CC3C(=O)[N-]C(=O)S3.[K+]
InChI
InChI=1S/C19H17NO5S.K/c1-24-15-4-2-3-13(10-15)16(21)11-25-14-7-5-12(6-8-14)9-17-18(22)20-19(23)26-17;/h2-8,10,17H,9,11H2,1H3,(H,20,22,23);/q;+1/p-1
InChIKey
PQCFIIIBRQVVGW-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
98.11
TPSA
83.77
LogP / Solubility
WLOGP
0.64
MLOGP
0.59
XLogP3
0.64
Consensus LogP
0.62
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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