CAS RN: 80469-10-9
Polymyxin Ile-B1
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.20260523 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS80469-10-9
- Purity/Analytical Methods: >99.0%
80469-10-9 / N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-15-benzyl-12-butan-2-yl-3-(1-hydroxyethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Basic Information
CAS
80469-10-9
Multi CAS
Yes
Molecular Formula
C56H98N16O13
Molecular Weight
1203.500000
Exact Mass
1202.749927
InChI
InChI=1S/C56H98N16O13/c1-7-31(3)14-12-13-17-43(75)63-36(18-24-57)51(80)72-46(34(6)74)56(85)68-39(21-27-60)48(77)66-41-23-29-62-54(83)45(33(5)73)71-52(81)40(22-28-61)65-47(76)38(20-26-59)67-55(84)44(32(4)8-2)70-53(82)42(30-35-15-10-9-11-16-35)69-49(78)37(19-25-58)64-50(41)79/h9-11,15-16,31-34,36-42,44-46,73-74H,7-8,12-14,17-30,57-61H2,1-6H3,(H,62,83)(H,63,75)(H,64,79)(H,65,76)(H,66,77)(H,67,84)(H,68,85)(H,69,78)(H,70,82)(H,71,81)(H,72,80)
InChIKey
YAMZKVXJHUGXEM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
85
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
29
H-bond acceptors
18
H-bond donors
18
Molar refractivity
316.18
TPSA
490.66
LogP / Solubility
WLOGP
-5.24
MLOGP
-4.5
XLogP3
-2.5
Consensus LogP
-4.08
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.61
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)
-13.79
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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![CAS 80475-32-7 N-[3-(dimethylamino)propyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanesulphonamide N-oxide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/80475-32-7.gif)
