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CAS 63041-77-0 7-METHYLBENZO[A]PYRENE molecular structure lightbox
CAS RN: 63041-77-0

7-METHYLBENZO[A]PYRENE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251130 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS63041-77-0
  • Purity/Analytical Methods: >99.0%
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63041-77-0 / 7-methylbenzo[a]pyrene

Standard CAS: 63041-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63041-77-0
Multi CAS
No
Molecular Formula
C21H14
Molecular Weight
266.300000
Exact Mass
266.109550
InChI
InChI=1S/C21H14/c1-13-4-2-7-17-18-11-10-15-6-3-5-14-8-9-16(12-19(13)17)21(18)20(14)15/h2-12H,1H3
InChIKey
PYVWGNPFWVQISD-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
6.9
Consensus LogP
6.09
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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