CAS RN: 389139-89-3
PTK 0796
Product Availability
Choose a grade to view its available package options.
6 package records6 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250815 | 2mg / 5mg / 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS389139-89-3
- Purity/Analytical Methods: >99.0%
389139-89-3 / 4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
Basic Information
CAS
389139-89-3
Multi CAS
Yes
Molecular Formula
C29H40N4O7
Molecular Weight
556.600000
Exact Mass
556.289700
InChI
InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)
InChIKey
VJYKVCURWJGLPG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
149.73
TPSA
176.66
LogP / Solubility
WLOGP
1.17
MLOGP
1.07
XLogP3
3
Consensus LogP
1.75
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.97
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble
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)
-5.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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