CAS RN: 308831-61-0
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Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS308831-61-0
- Purity/Analytical Methods: >99.0%
308831-61-0 / 1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
Basic Information
CAS
308831-61-0
Multi CAS
Yes
Molecular Formula
C36F2H31N5O4S
Molecular Weight
667.700000
Exact Mass
667.206482
InChI
InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)
InChIKey
UCQSBGOFELXYIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
33
Fraction Csp3
0.14
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
2
Molar refractivity
183.35
TPSA
97.6
LogP / Solubility
WLOGP
6.52
MLOGP
5.8
XLogP3
6.1
Consensus LogP
6.14
Log S (ESOL)
-7.94
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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