CAS RN: 14504-73-5
Tritoqualine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250219 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS14504-73-5
- Purity/Analytical Methods: >99.0%
14504-73-5 / 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
Basic Information
CAS
14504-73-5
Multi CAS
No
Molecular Formula
C26H32N2O8
Molecular Weight
500.500000
Exact Mass
500.215866
SMILES
CCOC1=C(C(=C(C2=C1C(OC2=O)C3C4=C(C5=C(C=C4CCN3C)OCO5)OC)N)OCC)OCC
InChI
InChI=1S/C26H32N2O8/c1-6-31-23-17-16(18(27)24(32-7-2)25(23)33-8-3)26(29)36-21(17)19-15-13(9-10-28(19)4)11-14-20(22(15)30-5)35-12-34-14/h11,19,21H,6-10,12,27H2,1-5H3
InChIKey
IRGJVQIJENCTQF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
1
Molar refractivity
130.71
TPSA
110.94
LogP / Solubility
WLOGP
3.64
MLOGP
3.24
XLogP3
3.7
Consensus LogP
3.53
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.9
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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