![CAS 84211-54-1 CYCLO(7-AMINOHEPTANOYL-PHE-D-TRP-LYS-THR[BZL]) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/84211-54-1.gif)
CAS RN: 84211-54-1
CYCLO(7-AMINOHEPTANOYL-PHE-D-TRP-LYS-THR[BZL])
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260123 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS84211-54-1
- Purity/Analytical Methods: >99.0%
84211-54-1 / (3S,6S,9R,12S)-6-(4-aminobutyl)-12-benzyl-9-(1H-indol-3-ylmethyl)-3-[(1R)-1-phenylmethoxyethyl]-1,4,7,10,13-pentazacycloicosane-2,5,8,11,14-pentone
Basic Information
CAS
84211-54-1
Multi CAS
Yes
Molecular Formula
C44H57N7O6
Molecular Weight
780.000000
Exact Mass
779.437033
InChI
InChI=1S/C44H57N7O6/c1-30(57-29-32-18-8-5-9-19-32)40-44(56)46-25-15-3-2-10-23-39(52)48-37(26-31-16-6-4-7-17-31)42(54)50-38(27-33-28-47-35-21-12-11-20-34(33)35)43(55)49-36(41(53)51-40)22-13-14-24-45/h4-9,11-12,16-21,28,30,36-38,40,47H,2-3,10,13-15,22-27,29,45H2,1H3,(H,46,56)(H,48,52)(H,49,55)(H,50,54)(H,51,53)/t30-,36+,37+,38-,40+/m1/s1
InChIKey
YHVHQZYJGWGAKN-ZUWUZHNASA-N
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
21
Fraction Csp3
0.43
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
7
Molar refractivity
219.56
TPSA
196.54
LogP / Solubility
WLOGP
3.71
MLOGP
3.33
XLogP3
4.3
Consensus LogP
3.78
Log S (ESOL)
-6.49
Class (ESOL)
Insoluble
Log S (Ali)
-8.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.85
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
9
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