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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
479-33-4 / 2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
Basic Information
CAS
479-33-4
Multi CAS
Yes
Molecular Formula
C29H20O
Molecular Weight
384.500000
Exact Mass
384.151415
InChI
InChI=1S/C29H20O/c30-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
InChIKey
PLGPSDNOLCVGSS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
24
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
124.4
TPSA
17.07
LogP / Solubility
WLOGP
6.79
MLOGP
6
XLogP3
6.4
Consensus LogP
6.4
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-7.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
