CAS RN: 1426576-80-8
ML-243
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250116 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1426576-80-8
- Purity/Analytical Methods: >99.0%
1426576-80-8 / (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-ethylphenyl)prop-2-enamide
Basic Information
CAS
1426576-80-8
Multi CAS
No
Molecular Formula
C14H16N2OS
Molecular Weight
260.360000
Exact Mass
260.098334
SMILES
CCC1=CC=C(C=C1)/C=C/C(=O)NC2=NCCS2
InChI
InChI=1S/C14H16N2OS/c1-2-11-3-5-12(6-4-11)7-8-13(17)16-14-15-9-10-18-14/h3-8H,2,9-10H2,1H3,(H,15,16,17)/b8-7+
InChIKey
MTLJBAFNMHPGBV-BQYQJAHWSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.76
TPSA
41.46
LogP / Solubility
WLOGP
2.48
MLOGP
2.19
XLogP3
2.8
Consensus LogP
2.49
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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