![CAS 2381-39-7 6-METHYLBENZO[A]PYRENE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2381-39-7.gif)
CAS RN: 2381-39-7
6-METHYLBENZO[A]PYRENE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250813 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2381-39-7
- Purity/Analytical Methods: >99.0%
2381-39-7 / 6-methylbenzo[a]pyrene
Basic Information
CAS
2381-39-7
Multi CAS
No
Molecular Formula
C21H14
Molecular Weight
266.300000
Exact Mass
266.109550
SMILES
CC1=C2C=CC3=C4C2=C(C=CC4=CC=C3)C5=CC=CC=C15
InChI
InChI=1S/C21H14/c1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15/h2-12H,1H3
InChIKey
YFYHJNJCAGHSFA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
20
Fraction Csp3
0.05
Molar refractivity
92.39
TPSA
0.0000
LogP / Solubility
WLOGP
6.05
MLOGP
5.33
XLogP3
6
Consensus LogP
5.79
Log S (ESOL)
-6
Class (ESOL)
Insoluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.05
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
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