CAS RN: 7415-79-4
1-(perylen-3-yl)ethanone
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS7415-79-4
- Purity/Analytical Methods: >99.0%
7415-79-4 / 1-perylen-3-ylethanone
Basic Information
CAS
7415-79-4
Multi CAS
No
Molecular Formula
C22H14O
Molecular Weight
294.300000
Exact Mass
294.104465
InChI
InChI=1S/C22H14O/c1-13(23)15-11-12-20-18-8-3-6-14-5-2-7-17(21(14)18)19-10-4-9-16(15)22(19)20/h2-12H,1H3
InChIKey
RLLJMTMGJZKXIV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
20
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
97.66
TPSA
17.07
LogP / Solubility
WLOGP
5.94
MLOGP
5.24
XLogP3
5.4
Consensus LogP
5.53
Log S (ESOL)
-5.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
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)
-0.3
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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