CAS RN: 29491-75-6
8MDP
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250830 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS29491-75-6
- Purity/Analytical Methods: >99.0%
29491-75-6 / 2-[[4,8-bis(azocan-1-yl)-2-[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
Basic Information
CAS
29491-75-6
Multi CAS
No
Molecular Formula
C28H48N8O4
Molecular Weight
560.700000
Exact Mass
560.379852
InChI
InChI=1S/C28H48N8O4/c37-19-15-35(16-20-38)27-30-24-23(25(31-27)33-11-7-3-1-4-8-12-33)29-28(36(17-21-39)18-22-40)32-26(24)34-13-9-5-2-6-10-14-34/h37-40H,1-22H2
InChIKey
KXOCTHJHIGLQKJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
10
Fraction Csp3
0.79
Rotatable bonds
12
H-bond acceptors
12
H-bond donors
4
Molar refractivity
158.49
TPSA
145.44
LogP / Solubility
WLOGP
1.54
MLOGP
1.4
XLogP3
2.5
Consensus LogP
1.81
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5
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