CAS RN: 125769-67-7
COPPER(II) IONOPHORE I
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260321 | 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS125769-67-7
- Purity/Analytical Methods: >99.0%
125769-67-7 / [2-[bis(2-methylpropyl)carbamothioylsulfanylmethyl]phenyl]methyl N,N-bis(2-methylpropyl)carbamodithioate
Basic Information
CAS
125769-67-7
Multi CAS
No
Molecular Formula
C26H44N2S4
Molecular Weight
512.900000
Exact Mass
512.238734
SMILES
CC(C)CN(CC(C)C)C(=S)SCC1=CC=CC=C1CSC(=S)N(CC(C)C)CC(C)C
InChI
InChI=1S/C26H44N2S4/c1-19(2)13-27(14-20(3)4)25(29)31-17-23-11-9-10-12-24(23)18-32-26(30)28(15-21(5)6)16-22(7)8/h9-12,19-22H,13-18H2,1-8H3
InChIKey
JOEGUDLMKJATMX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
156.73
TPSA
6.48
LogP / Solubility
WLOGP
7.95
MLOGP
7.03
XLogP3
8.9
Consensus LogP
7.96
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-9.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.03
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.2
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
2.5
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