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CAS 80231-41-0 AKOS BB-7546 molecular structure lightbox
CAS RN: 80231-41-0

AKOS BB-7546

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250302 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS80231-41-0
  • Purity/Analytical Methods: >99.0%
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80231-41-0 / 7-methyl-2-oxo-1H-quinoline-3-carbaldehyde

Standard CAS: 80231-41-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80231-41-0
Multi CAS
Yes
Molecular Formula
C11H9NO2
Molecular Weight
187.190000
Exact Mass
187.063329
InChI
InChI=1S/C11H9NO2/c1-7-2-3-8-5-9(6-13)11(14)12-10(8)4-7/h2-6H,1H3,(H,12,14)
InChIKey
CYCWXKDJRZUITF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
54.69
TPSA
49.93

LogP / Solubility

WLOGP
1.65
MLOGP
1.45
XLogP3
1.4
Consensus LogP
1.5
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69

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
1.5

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