CAS RN: 76706-55-3
MYXOTHIAZOL
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260123 | 1mg | In stock | Shanghai, Chongqing | Inquiry |
- Product code: starshine_CAS76706-55-3
- Purity/Analytical Methods: >99.0%
76706-55-3 / 3,5-dimethoxy-4-methyl-7-[2-[2-(7-methylocta-3,5-dien-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
Basic Information
CAS
76706-55-3
Multi CAS
Yes
Molecular Formula
C25H33N3O3S2
Molecular Weight
487.700000
Exact Mass
487.196334
InChI
InChI=1S/C25H33N3O3S2/c1-16(2)9-7-8-10-17(3)24-28-20(15-33-24)25-27-19(14-32-25)11-12-21(30-5)18(4)22(31-6)13-23(26)29/h7-18,21H,1-6H3,(H2,26,29)/b9-7+,10-8+,12-11+,22-13+/t17-,18+,21-/m0/s1
InChIKey
XKTFQMCPGMTBMD-FYHMSGCOSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
1
Molar refractivity
138.04
TPSA
87.33
LogP / Solubility
WLOGP
5.82
MLOGP
5.15
XLogP3
4.8
Consensus LogP
5.26
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.76
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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