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CAS 63059-68-7 3-Methoxy Benzo[a]pyrene molecular structure lightbox
CAS RN: 63059-68-7

3-Methoxy Benzo[a]pyrene

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Available package options are listed below.

1 package records0 with current stock
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250708 1mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS63059-68-7
  • Purity/Analytical Methods: >99.0%
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63059-68-7 / 3-methoxybenzo[a]pyrene

Standard CAS: 63059-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63059-68-7
Multi CAS
No
Molecular Formula
C21H14O
Molecular Weight
282.300000
Exact Mass
282.104465
InChI
InChI=1S/C21H14O/c1-22-19-11-8-13-6-9-17-16-5-3-2-4-14(16)12-15-7-10-18(19)20(13)21(15)17/h2-12H,1H3
InChIKey
YVMDKKLTTOBGIC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
20
Fraction Csp3
0.05
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
94.2
TPSA
9.23

LogP / Solubility

WLOGP
5.75
MLOGP
5.07
XLogP3
6.7
Consensus LogP
5.84
Log S (ESOL)
-5.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.38
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)
-0.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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