CAS RN: 149092-50-2
AG 825
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.20251003 | 25mg / 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS149092-50-2
- Purity/Analytical Methods: >99.0%
149092-50-2 / (E)-3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]-2-cyanoprop-2-enamide
Basic Information
CAS
149092-50-2
Multi CAS
No
Molecular Formula
C19H15N3O3S2
Molecular Weight
397.500000
Exact Mass
397.055484
SMILES
COC1=CC(=CC(=C1O)CSC2=NC3=CC=CC=C3S2)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C19H15N3O3S2/c1-25-15-8-11(6-12(9-20)18(21)24)7-13(17(15)23)10-26-19-22-14-4-2-3-5-16(14)27-19/h2-8,23H,10H2,1H3,(H2,21,24)/b12-6+
InChIKey
KXDONFLNGBQLTN-WUXMJOGZSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
106.62
TPSA
109.23
LogP / Solubility
WLOGP
3.7
MLOGP
3.28
XLogP3
3.6
Consensus LogP
3.53
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.52
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
2.5
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