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CAS 135980-66-4 1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-butyl-6-(methylsulfonyl)- molecular structure lightbox
CAS RN: 135980-66-4

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-butyl-6-(methylsulfonyl)-

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Batchno.20250829 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135980-66-4
  • Purity/Analytical Methods: >99.0%
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135980-66-4 / 2-butyl-6-methylsulfonylbenzo[de]isoquinoline-1,3-dione

Standard CAS: 135980-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135980-66-4
Multi CAS
No
Molecular Formula
C17H17NO4S
Molecular Weight
331.400000
Exact Mass
331.087829
SMILES
CCCCN1C(=O)C2=C3C(=C(C=C2)S(=O)(=O)C)C=CC=C3C1=O
InChI
InChI=1S/C17H17NO4S/c1-3-4-10-18-16(19)12-7-5-6-11-14(23(2,21)22)9-8-13(15(11)12)17(18)20/h5-9H,3-4,10H2,1-2H3
InChIKey
XJWPRGLACNOMLF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
87.33
TPSA
71.52

LogP / Solubility

WLOGP
2.64
MLOGP
2.34
XLogP3
2.6
Consensus LogP
2.53
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

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
2.5

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