CAS RN: 125258-62-0
5-METHYL-2′-DEOXYZEBULARINE 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_CAS125258-62-0
- Purity/Analytical Methods: >99.0%
125258-62-0 / 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
Basic Information
CAS
125258-62-0
Multi CAS
No
Molecular Formula
C40H49N4O7P
Molecular Weight
728.800000
Exact Mass
728.333887
SMILES
CC1=CN(C(=O)N=C1)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C40H49N4O7P/c1-28(2)44(29(3)4)52(49-23-11-22-41)51-36-24-38(43-26-30(5)25-42-39(43)45)50-37(36)27-48-40(31-12-9-8-10-13-31,32-14-18-34(46-6)19-15-32)33-16-20-35(47-7)21-17-33/h8-10,12-21,25-26,28-29,36-38H,11,23-24,27H2,1-7H3/t36-,37+,38+,52?/m0/s1
InChIKey
IVZVCEADSAZPGG-VAVRNPHNSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
24
Fraction Csp3
0.42
Rotatable bonds
17
H-bond acceptors
11
Molar refractivity
200.11
TPSA
117.3
LogP / Solubility
WLOGP
7.53
MLOGP
6.69
XLogP3
5.9
Consensus LogP
6.71
Log S (ESOL)
-8.32
Class (ESOL)
Insoluble
Log S (Ali)
-10.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.68
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
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