CAS RN: 147566-42-5
6-FAM AMIDITE)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250108 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS147566-42-5
- Purity/Analytical Methods: >99.0%
147566-42-5 / [5-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
Basic Information
CAS
147566-42-5
Multi CAS
No
Molecular Formula
C46H58N3O10P
Molecular Weight
843.900000
Exact Mass
843.385982
SMILES
CC(C)N(C(C)C)P(OCCCCCCNC(=O)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)OC(=O)C(C)(C)C)OC5=C3C=CC(=C5)OC(=O)C(C)(C)C)OC2=O)OCCC#N
InChI
InChI=1S/C46H58N3O10P/c1-29(2)49(30(3)4)60(55-25-15-22-47)54-24-14-12-11-13-23-48-40(50)31-16-19-35-34(26-31)41(51)59-46(35)36-20-17-32(56-42(52)44(5,6)7)27-38(36)58-39-28-33(18-21-37(39)46)57-43(53)45(8,9)10/h16-21,26-30H,11-15,23-25H2,1-10H3,(H,48,50)
InChIKey
XUQUNBOKLNVMMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
60
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
17
H-bond acceptors
12
H-bond donors
1
Molar refractivity
226.84
TPSA
162.72
LogP / Solubility
WLOGP
9.74
MLOGP
8.65
XLogP3
8.5
Consensus LogP
8.96
Log S (ESOL)
-10.31
Class (ESOL)
Insoluble
Log S (Ali)
-13.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.95
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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