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CAS 258821-17-9 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiazolidine-2,4-dione molecular structure lightbox
CAS RN: 258821-17-9

3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylthiazolidine-2,4-dione

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260421 250mg Out of stock 15 business days Inquiry
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258821-17-9 / 3-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3-thiazolidine-2,4-dione

Standard CAS: 258821-17-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
258821-17-9
Multi CAS
No
Molecular Formula
C14H17NO4S
Molecular Weight
295.360000
Exact Mass
295.087829
SMILES
CC1C(=O)N(C(=O)S1)CCC2=CC(=C(C=C2)OC)OC
InChI
InChI=1S/C14H17NO4S/c1-9-13(16)15(14(17)20-9)7-6-10-4-5-11(18-2)12(8-10)19-3/h4-5,8-9H,6-7H2,1-3H3
InChIKey
YKJGIHMDZREMHL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
77.41
TPSA
55.84

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
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)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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