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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
26762-29-8 / cumene;furan-2,5-dione;styrene
Basic Information
CAS
26762-29-8
Multi CAS
No
Molecular Formula
C21H22O3
Molecular Weight
322.400000
Exact Mass
322.156895
SMILES
CC(C)C1=CC=CC=C1.C=CC1=CC=CC=C1.C1=CC(=O)OC1=O
InChI
InChI=1S/C9H12.C8H8.C4H2O3/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;5-3-1-2-4(6)7-3/h3-8H,1-2H3;2-7H,1H2;1-2H
InChIKey
QQNZOECCMADQHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
97.3
TPSA
43.37
LogP / Solubility
WLOGP
4.77
MLOGP
4.21
XLogP3
4.77
Consensus LogP
4.58
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.95
Class (SILICOS-IT)
Slightly soluble
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)
-1.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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