CAS RN: 69541-62-4
BOC-D-TYR(2,6-DI-CL-BZL)-OH
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251115 | 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS69541-62-4
- Purity/Analytical Methods: >99.0%
69541-62-4 / 3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Basic Information
CAS
69541-62-4
Multi CAS
Yes
Molecular Formula
C21H23CL2NO5
Molecular Weight
440.300000
Exact Mass
439.095328
InChI
InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t18-/m1/s1
InChIKey
DODHIGHXRDNRPP-GOSISDBHSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
111.73
TPSA
84.86
LogP / Solubility
WLOGP
5.09
MLOGP
4.51
XLogP3
5.2
Consensus LogP
4.93
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.59
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)
-1.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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