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: ≥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 |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
146885-81-6 / 3,8-dimethylacenaphthylene-1,2-dione
Basic Information
CAS
146885-81-6
Multi CAS
No
Molecular Formula
C14H10O2
Molecular Weight
210.230000
Exact Mass
210.068080
SMILES
CC1=C2C3=C(C=C1)C=CC(=C3C(=O)C2=O)C
InChI
InChI=1S/C14H10O2/c1-7-3-5-9-6-4-8(2)11-12(9)10(7)13(15)14(11)16/h3-6H,1-2H3
InChIKey
YMVJXPYFESLYEO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.14
H-bond acceptors
2
Molar refractivity
62.08
TPSA
34.14
LogP / Solubility
WLOGP
2.84
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.38
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 39073-07-9 2,7-Dibromodibenzo[b,e][1,4]dioxin molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5528-jpgcontextbwfzdgvyfhjvb3r8mjk3odd8aw1hz2uvanblz3xon2evadc4lzg5mza0ndiwodqzodivrdu1mjguanbnfdezmjdmogmzymjhztgwzjhiotk4mgnlztq2ywflnzjhndu4yzyxnja1ntvinjrmmzy5zmmzztkxowvjmgy2zjq.jpeg)
