CAS RN: 671189-54-1
2,3-BIS(N-BUTYLTHIO)-1,4-NAPHTHALENEDIONE
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.20260219 | 5mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS671189-54-1
- Purity/Analytical Methods: >99.0%
671189-54-1 / 2,3-bis(butylsulfanyl)naphthalene-1,4-dione
Basic Information
CAS
671189-54-1
Multi CAS
No
Molecular Formula
C18H22O2S2
Molecular Weight
334.500000
Exact Mass
334.106122
InChI
InChI=1S/C18H22O2S2/c1-3-5-11-21-17-15(19)13-9-7-8-10-14(13)16(20)18(17)22-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKey
KZJVVMVXUXJHOY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
96.86
TPSA
34.14
LogP / Solubility
WLOGP
5.34
MLOGP
4.72
XLogP3
5.4
Consensus LogP
5.15
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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