CAS RN: 3067-12-7
6,12-Benzo(a)pyrenedione
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260112 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS3067-12-7
- Purity/Analytical Methods: >99.0%
3067-12-7 / benzo[b]pyrene-6,12-dione
Basic Information
CAS
3067-12-7
Multi CAS
No
Molecular Formula
C20H10O2
Molecular Weight
282.300000
Exact Mass
282.068080
InChI
InChI=1S/C20H10O2/c21-17-10-16-12-5-1-2-6-13(12)20(22)15-9-8-11-4-3-7-14(17)18(11)19(15)16/h1-10H
InChIKey
HSJQJGAVYCLWJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
20
H-bond acceptors
2
Molar refractivity
90.49
TPSA
34.14
LogP / Solubility
WLOGP
3.85
MLOGP
3.4
XLogP3
3.9
Consensus LogP
3.72
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.71
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
3.5
