CAS RN: 688342-78-1
D-I03
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.20260131 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS688342-78-1
- Purity/Analytical Methods: >99.0%
688342-78-1 / 1-[2-(diethylamino)ethyl]-3-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]thiourea
Basic Information
CAS
688342-78-1
Multi CAS
No
Molecular Formula
C23H36N6S
Molecular Weight
428.600000
Exact Mass
428.272216
InChI
InChI=1S/C23H36N6S/c1-5-27(6-2)11-10-24-23(30)25-19-8-9-21-20(17-19)18(4)16-22(26-21)29-14-12-28(7-3)13-15-29/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,24,25,30)
InChIKey
UXDGHRWOHOPKIL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.57
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
132.82
TPSA
46.67
LogP / Solubility
WLOGP
3.31
MLOGP
2.94
XLogP3
3.6
Consensus LogP
3.28
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.16
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)
-2.98
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
2.5
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