CAS RN: 396091-77-3
Pasireotide (for the salt)
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260212 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS396091-77-3
- Purity/Analytical Methods: >99.0%
396091-77-3 / (2S)-2-aminobutanedioic acid;[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
Basic Information
CAS
396091-77-3
Multi CAS
Yes
Molecular Formula
C62H73N11O13
Molecular Weight
1180.300000
Exact Mass
1179.538931
InChI
InChI=1S/C58H66N10O9.C4H7NO4/c59-27-13-12-22-46-52(69)64-47(30-38-23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45;5-2(4(8)9)1-3(6)7/h1-11,14-21,23-26,34,43,46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,66,70)(H,67,72);2H,1,5H2,(H,6,7)(H,8,9)/t43-,46+,47+,48-,49+,50+,51+;2-/m10/s1
InChIKey
XOMKXFJQWURETI-XZRPHVMWSA-N
Computed Properties
Structural Parameters
Heavy atom count
86
Aromatic heavy atom count
33
Fraction Csp3
0.34
Rotatable bonds
20
H-bond acceptors
14
H-bond donors
12
Molar refractivity
316.33
TPSA
381.82
LogP / Solubility
WLOGP
2.24
MLOGP
2.09
XLogP3
2.24
Consensus LogP
2.19
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-10.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.59
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
No
Log Kp (skin permeation)
-8.33
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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