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CAS 142730-52-7 10-OXO-2,3,5,6-TETRAHYDRO-1H,4H,10H-11-OXA-3A-AZA-BENZO[DE]ANTHRACENE-9-CARBALDEHYDE molecular structure lightbox
CAS RN: 142730-52-7

10-OXO-2,3,5,6-TETRAHYDRO-1H,4H,10H-11-OXA-3A-AZA-BENZO[DE]ANTHRACENE-9-CARBALDEHYDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250716 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS142730-52-7
  • Purity/Analytical Methods: >99.0%
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142730-52-7 / 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbaldehyde

Standard CAS: 142730-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
142730-52-7
Multi CAS
No
Molecular Formula
C16H15NO3
Molecular Weight
269.290000
Exact Mass
269.105193
SMILES
C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C=O)CCCN3C1
InChI
InChI=1S/C16H15NO3/c18-9-12-8-11-7-10-3-1-5-17-6-2-4-13(14(10)17)15(11)20-16(12)19/h7-9H,1-6H2
InChIKey
ZRIWXONEOQIGDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
76.73
TPSA
50.52

LogP / Solubility

WLOGP
2.3
MLOGP
2.04
XLogP3
2.5
Consensus LogP
2.28
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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