CAS RN: 2410557-00-3
iRucaparib-AP6
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250216 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS2410557-00-3
- Purity/Analytical Methods: >99.0%
2410557-00-3 / 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[2-[2-[[4-(6-fluoro-9-oxo-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-2-yl)phenyl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
Basic Information
CAS
2410557-00-3
Multi CAS
No
Molecular Formula
C46H55FN6O11
Molecular Weight
887.000000
Exact Mass
886.391285
SMILES
CN(CCOCCOCCOCCOCCOCCOCCNC1=CC=CC2=C1C(=O)N(C2=O)C3CCC(=O)NC3=O)CC4=CC=C(C=C4)C5=C6CCNC(=O)C7=C6C(=CC(=C7)F)N5
InChI
InChI=1S/C46H55FN6O11/c1-52(29-30-5-7-31(8-6-30)42-33-11-12-49-43(55)35-27-32(47)28-37(50-42)40(33)35)14-16-60-18-20-62-22-24-64-26-25-63-23-21-61-19-17-59-15-13-48-36-4-2-3-34-41(36)46(58)53(45(34)57)38-9-10-39(54)51-44(38)56/h2-8,27-28,38,48,50H,9-26,29H2,1H3,(H,49,55)(H,51,54,56)
InChIKey
YHMDCINUVWULST-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
21
Fraction Csp3
0.46
Rotatable bonds
26
H-bond acceptors
13
H-bond donors
4
Molar refractivity
232.58
TPSA
199.09
LogP / Solubility
WLOGP
3.3
MLOGP
2.99
XLogP3
2.5
Consensus LogP
2.93
Log S (ESOL)
-5.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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