CAS RN: 144253-90-7
5-AMINOALLYL-DU 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.20260527 | 5mg / 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS144253-90-7
- Purity/Analytical Methods: >99.0%
144253-90-7 / N-[(E)-3-[1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enyl]-2,2,2-trifluoroacetamide
Basic Information
CAS
144253-90-7
Multi CAS
No
Molecular Formula
C44H51F3N5O9P
Molecular Weight
881.900000
Exact Mass
881.337650
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=C(C(=O)NC5=O)/C=C/CNC(=O)C(F)(F)F
InChI
InChI=1S/C44H51F3N5O9P/c1-29(2)52(30(3)4)62(59-25-11-23-48)61-37-26-39(51-27-31(40(53)50-42(51)55)12-10-24-49-41(54)44(45,46)47)60-38(37)28-58-43(32-13-8-7-9-14-32,33-15-19-35(56-5)20-16-33)34-17-21-36(57-6)22-18-34/h7-10,12-22,27,29-30,37-39H,11,24-26,28H2,1-6H3,(H,49,54)(H,50,53,55)/b12-10+/t37-,38+,39+,62?/m0/s1
InChIKey
WBARYSWSAVXEHP-CVHHHLGISA-N
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
20
H-bond acceptors
12
H-bond donors
2
Molar refractivity
226.3
TPSA
166.37
LogP / Solubility
WLOGP
7.2
MLOGP
6.42
XLogP3
6.2
Consensus LogP
6.61
Log S (ESOL)
-8.81
Class (ESOL)
Insoluble
Log S (Ali)
-11.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.77
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)
-2.99
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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