CAS RN: 745046-84-8
IVACHTIN
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250625 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS745046-84-8
- Purity/Analytical Methods: >99.0%
745046-84-8 / 2-(4-methyl-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-2-yl)ethyl acetate
Basic Information
CAS
745046-84-8
Multi CAS
No
Molecular Formula
C20H21N3O7S
Molecular Weight
447.500000
Exact Mass
447.110021
InChI
InChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3
InChIKey
MWXJJTMEUGWKKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
10
Fraction Csp3
0.4
Rotatable bonds
5
H-bond acceptors
8
Molar refractivity
108.06
TPSA
123.18
LogP / Solubility
WLOGP
0.72
MLOGP
0.67
XLogP3
0.2
Consensus LogP
0.53
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.94
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
3
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