CAS RN: 1329837-73-1
XILVEPYQJIOVNB-ZEJCXXMWSA-N
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.20260103 | 1mg / 5mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS1329837-73-1
- Purity/Analytical Methods: >99.0%
1329837-73-1 / 2-(2-hydroxyethoxy)ethyl 2,3,4,5-tetradeuterio-6-[3-(trifluoromethyl)anilino]benzoate
Basic Information
CAS
1329837-73-1
Multi CAS
No
Molecular Formula
C18H18F3NO4
Molecular Weight
373.400000
Exact Mass
373.143900
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F)[2H])[2H]
InChI
InChI=1S/C18H18F3NO4/c19-18(20,21)13-4-3-5-14(12-13)22-16-7-2-1-6-15(16)17(24)26-11-10-25-9-8-23/h1-7,12,22-23H,8-11H2/i1D,2D,6D,7D
InChIKey
XILVEPYQJIOVNB-ZEJCXXMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
89.36
TPSA
67.79
LogP / Solubility
WLOGP
3.61
MLOGP
3.2
XLogP3
4.7
Consensus LogP
3.84
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.41
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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