CAS RN: 146691-59-0
6-THIO-DG CEP
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.20251115 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS146691-59-0
- Purity/Analytical Methods: >99.0%
146691-59-0 / N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-6-(2-cyanoethylsulfanyl)purin-2-yl]-2,2,2-trifluoroacetamide
Basic Information
CAS
146691-59-0
Multi CAS
No
Molecular Formula
C45H50F3N8O7PS
Molecular Weight
935.000000
Exact Mass
934.321289
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=NC6=C5N=C(N=C6SCCC#N)NC(=O)C(F)(F)F
InChI
InChI=1S/C45H50F3N8O7PS/c1-29(2)56(30(3)4)64(61-24-10-22-49)63-36-26-38(55-28-51-39-40(55)52-43(54-42(57)45(46,47)48)53-41(39)65-25-11-23-50)62-37(36)27-60-44(31-12-8-7-9-13-31,32-14-18-34(58-5)19-15-32)33-16-20-35(59-6)21-17-33/h7-9,12-21,28-30,36-38H,10-11,24-27H2,1-6H3,(H,52,53,54,57)/t36-,37+,38+,64?/m0/s1
InChIKey
LSRFZLDCSJOHHT-UMFTULFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
27
Fraction Csp3
0.42
Rotatable bonds
21
H-bond acceptors
15
H-bond donors
1
Molar refractivity
237.84
TPSA
178.9
LogP / Solubility
WLOGP
9.31
MLOGP
8.28
XLogP3
7.2
Consensus LogP
8.26
Log S (ESOL)
-10.42
Class (ESOL)
Insoluble
Log S (Ali)
-13.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.98
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)
-1.82
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
7.5
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