CAS RN: 1947408-74-3
Methyl (4-bromobenzoyl)-L-cysteinate
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.20250316 | 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1947408-74-3
- Purity/Analytical Methods: >99.0%
1947408-74-3 / methyl (2R)-2-[(4-bromobenzoyl)amino]-3-sulfanylpropanoate
Basic Information
CAS
1947408-74-3
Multi CAS
No
Molecular Formula
C11H12BrNO3S
Molecular Weight
318.190000
Exact Mass
316.972130
SMILES
COC(=O)[C@H](CS)NC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C11H12BrNO3S/c1-16-11(15)9(6-17)13-10(14)7-2-4-8(12)5-3-7/h2-5,9,17H,6H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey
QLAHQHTYCQKQLI-VIFPVBQESA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
71.27
TPSA
55.4
LogP / Solubility
WLOGP
1.65
MLOGP
1.47
XLogP3
2.1
Consensus LogP
1.74
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-3.49
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
2
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