CAS RN: 1236767-85-3
D5D-IN-326
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.20260219 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1236767-85-3
- Purity/Analytical Methods: >99.0%
1236767-85-3 / 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5,7-dihydropyrrolo[2,3-d]pyrimidine-4,6-dione
Basic Information
CAS
1236767-85-3
Multi CAS
No
Molecular Formula
C17H11F8N3O4
Molecular Weight
473.270000
Exact Mass
473.062181
SMILES
C1C2=C(NC1=O)N=C(N(C2=O)C3=CC=C(C=C3)OCC(F)(F)F)OCC(C(F)(F)F)(F)F
InChI
InChI=1S/C17H11F8N3O4/c18-15(19,17(23,24)25)6-32-14-27-12-10(5-11(29)26-12)13(30)28(14)8-1-3-9(4-2-8)31-7-16(20,21)22/h1-4H,5-7H2,(H,26,29)
InChIKey
NGUQGJZXDBRNOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.21
TPSA
82.45
LogP / Solubility
WLOGP
3.24
MLOGP
2.89
XLogP3
3.4
Consensus LogP
3.18
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
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)
-3.3
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
