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CAS 2466-42-4 [7S,(+)]-6,7,7a,8-Tetrahydro-7-methyl-5H-bis[1,3]benzodioxolo[6,5,4-de:5′,6′-g]quinoline molecular structure lightbox
CAS RN: 2466-42-4

[7S,(+)]-6,7,7a,8-Tetrahydro-7-methyl-5H-bis[1,3]benzodioxolo[6,5,4-de:5′,6′-g]quinoline

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Batchno.20250714 5mg Out of stock Inquiry
  • Product code: starshine_CAS2466-42-4
  • Purity/Analytical Methods: >99.0%
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2466-42-4 / (12S)-13-methyl-5,7,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.04,8.016,23.018,22]tricosa-1(23),2,4(8),9,16,18(22)-hexaene

Standard CAS: 2466-42-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2466-42-4
Multi CAS
No
Molecular Formula
C19H17NO4
Molecular Weight
323.300000
Exact Mass
323.115758
SMILES
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC6=C(C=C54)OCO6)OCO3
InChI
InChI=1S/C19H17NO4/c1-20-3-2-10-5-16-19(24-9-23-16)18-12-7-15-14(21-8-22-15)6-11(12)4-13(20)17(10)18/h5-7,13H,2-4,8-9H2,1H3/t13-/m0/s1
InChIKey
GKEOKAJRKHTDOS-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
H-bond acceptors
5
Molar refractivity
86.9
TPSA
40.16

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
3.1
Consensus LogP
2.85
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.17
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)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4.5

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