CAS RN: 2348385-04-4
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250125 | 25mg / 50mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2348385-04-4
- Purity/Analytical Methods: >99.0%
2348385-04-4 / 3-[[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxy-5-[6-(methylamino)purin-9-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
Basic Information
CAS
2348385-04-4
Multi CAS
No
Molecular Formula
C42H52N7O7P
Molecular Weight
797.900000
Exact Mass
797.366584
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=NC3=C(N=CN=C32)NC)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC
InChI
InChI=1S/C42H52N7O7P/c1-28(2)49(29(3)4)57(54-24-12-23-43)56-37-35(55-41(38(37)52-8)48-27-47-36-39(44-5)45-26-46-40(36)48)25-53-42(30-13-10-9-11-14-30,31-15-19-33(50-6)20-16-31)32-17-21-34(51-7)22-18-32/h9-11,13-22,26-29,35,37-38,41H,12,24-25H2,1-8H3,(H,44,45,46)/t35-,37-,38-,41-,57?/m1/s1
InChIKey
XXRTXDUOPCNYDH-DJADKNTFSA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
27
Fraction Csp3
0.43
Rotatable bonds
19
H-bond acceptors
14
H-bond donors
1
Molar refractivity
217.93
TPSA
147.27
LogP / Solubility
WLOGP
7.47
MLOGP
6.64
XLogP3
5.9
Consensus LogP
6.67
Log S (ESOL)
-8.59
Class (ESOL)
Insoluble
Log S (Ali)
-11.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.32
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)
-2.29
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
8
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