CAS RN: 452072-20-7
DM1-SPP
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250821 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS452072-20-7
- Purity/Analytical Methods: >99.0%
452072-20-7 / (2,5-dioxopyrrolidin-1-yl) 4-[[3-[[1-[(11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl)oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]pentanoate
Basic Information
CAS
452072-20-7
Multi CAS
Yes
Molecular Formula
C44H59CLN4O14S2
Molecular Weight
967.500000
Exact Mass
966.315773
InChI
InChI=1S/C44H59ClN4O14S2/c1-24-11-10-12-32(59-9)44(57)23-31(60-42(56)46-44)26(3)40-43(5,62-40)33(22-37(53)48(7)29-20-28(19-24)21-30(58-8)39(29)45)61-41(55)27(4)47(6)34(50)17-18-64-65-25(2)13-16-38(54)63-49-35(51)14-15-36(49)52/h10-12,20-21,25-27,31-33,40,57H,13-19,22-23H2,1-9H3,(H,46,56)
InChIKey
ZMOVORWFEGTIJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
65
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
16
H-bond donors
2
Molar refractivity
241.5
TPSA
220.15
LogP / Solubility
WLOGP
5.06
MLOGP
4.55
XLogP3
2.3
Consensus LogP
3.97
Log S (ESOL)
-8.17
Class (ESOL)
Insoluble
Log S (Ali)
-11.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.03
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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