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: 0.25g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 0.25g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
704860-92-4 / 2,7-ditert-butylpyrene-4,5-dione
Basic Information
CAS
704860-92-4
Multi CAS
No
Molecular Formula
C24H24O2
Molecular Weight
344.400000
Exact Mass
344.177630
InChI
InChI=1S/C24H24O2/c1-23(2,3)15-9-13-7-8-14-10-16(24(4,5)6)12-18-20(14)19(13)17(11-15)21(25)22(18)26/h7-12H,1-6H3
InChIKey
BCVLJPPUHAYYTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
16
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
111.27
TPSA
34.14
LogP / Solubility
WLOGP
5.34
MLOGP
4.71
XLogP3
6.8
Consensus LogP
5.62
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.33
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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