CAS RN: 914453-95-5
Atosiban Acetate
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260204 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20260531 | 10mg | In stock | Shanghai | Inquiry |
| Batchno.20251104 | 1g | Out of stock | Inquiry | |
| Batchno.20260411 | 250mg | Out of stock | Inquiry | |
| Batchno.20250507 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20250502 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS914453-95-5
- Purity/Analytical Methods: >99.0%
914453-95-5 / acetic acid;(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,13S,16R)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-ethoxyphenyl)methyl]-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Basic Information
CAS
914453-95-5
Multi CAS
Yes
Molecular Formula
C45H71N11O14S2
Molecular Weight
1054.200000
Exact Mass
1053.462338
InChI
InChI=1S/C43H67N11O12S2.C2H4O2/c1-5-23(3)35-41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57)22-68-67-18-15-34(58)48-28(39(61)52-35)19-25-11-13-26(14-12-25)66-6-2;1-2(3)4/h11-14,23-24,27-31,35-36,55H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63);1H3,(H,3,4)/t23-,24+,27-,28+,29-,30-,31-,35-,36-;/m0./s1
InChIKey
SVDWBHHCPXTODI-QIWYXCRTSA-N
Computed Properties
Structural Parameters
Heavy atom count
72
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
18
H-bond acceptors
16
H-bond donors
12
Molar refractivity
265.92
TPSA
402.97
LogP / Solubility
WLOGP
-2.95
MLOGP
-2.5
XLogP3
-2.95
Consensus LogP
-2.8
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.25
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
10
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