Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥98% | 0 Out of Stock | Shanghai | Inquiry |
447463-65-2 / 1,2,4,5-tetrakis(tert-butylsulfanyl)benzene
Basic Information
CAS
447463-65-2
Multi CAS
No
Molecular Formula
C22H38S4
Molecular Weight
430.800000
Exact Mass
430.185636
InChI
InChI=1S/C22H38S4/c1-19(2,3)23-15-13-17(25-21(7,8)9)18(26-22(10,11)12)14-16(15)24-20(4,5)6/h13-14H,1-12H3
InChIKey
LOCUYYPERSWXJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
128.88
TPSA
101.0000
LogP / Solubility
WLOGP
9.25
MLOGP
8.17
XLogP3
7.9
Consensus LogP
8.44
Log S (ESOL)
-8.24
Class (ESOL)
Insoluble
Log S (Ali)
-9.77
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.62
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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