CAS RN: 2131803-90-0
WYC-209
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.20251107 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2131803-90-0
- Purity/Analytical Methods: >99.0%
2131803-90-0 / ethyl 2-[2-(4,4-dimethyl-1-oxo-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-5-carboxylate
Basic Information
CAS
2131803-90-0
Multi CAS
No
Molecular Formula
C20H20N2O3S
Molecular Weight
368.500000
Exact Mass
368.119464
SMILES
CCOC(=O)C1=CN=C(N=C1)C#CC2=CC3=C(C=C2)S(=O)CCC3(C)C
InChI
InChI=1S/C20H20N2O3S/c1-4-25-19(23)15-12-21-18(22-13-15)8-6-14-5-7-17-16(11-14)20(2,3)9-10-26(17)24/h5,7,11-13H,4,9-10H2,1-3H3
InChIKey
LLMDAYVUHYVJSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
99.33
TPSA
69.15
LogP / Solubility
WLOGP
2.84
MLOGP
2.52
XLogP3
2.8
Consensus LogP
2.72
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.95
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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