![CAS 2253629-27-3 9,10-[1,2]benzenoanthracene-2,3,6,7,14,15(9H,10H)-hexaone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2253629-27-3.gif)
CAS RN: 2253629-27-3
9,10-[1,2]benzenoanthracene-2,3,6,7,14,15(9H,10H)-hexaone
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251114 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2253629-27-3
- Purity/Analytical Methods: >99.0%
2253629-27-3 / pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,6,9,13,15,19-hexaene-4,5,11,12,17,18-hexone
Basic Information
CAS
2253629-27-3
Multi CAS
No
Molecular Formula
C20H8O6
Molecular Weight
344.300000
Exact Mass
344.032088
SMILES
C1=C2C3C4=CC(=O)C(=O)C=C4C(C2=CC(=O)C1=O)C5=CC(=O)C(=O)C=C35
InChI
InChI=1S/C20H8O6/c21-13-1-7-8(2-14(13)22)20-11-5-17(25)15(23)3-9(11)19(7)10-4-16(24)18(26)6-12(10)20/h1-6,19-20H
InChIKey
UUBBBRDCXAHKBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Fraction Csp3
0.1
H-bond acceptors
6
Molar refractivity
85.52
TPSA
102.42
LogP / Solubility
WLOGP
0.26
MLOGP
0.25
XLogP3
-2.6
Consensus LogP
-0.7
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
6
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