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CAS 934542-76-4 5-(3-(ethylsulfonyl)phenyl)-4,8-diMethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid molecular structure lightbox
CAS RN: 934542-76-4

5-(3-(ethylsulfonyl)phenyl)-4,8-diMethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid

  • Product code: SSC-207676
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 934542-76-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

934542-76-4 / 5-(3-ethylsulfonylphenyl)-3,8-dimethyl-9H-pyrido[2,3-b]indole-7-carboxylic acid

Standard CAS: 934542-76-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
934542-76-4
Multi CAS
Yes
Molecular Formula
C22H20N2O4S
Molecular Weight
408.500000
Exact Mass
408.114378
InChI
InChI=1S/C22H20N2O4S/c1-4-29(27,28)15-7-5-6-14(10-15)17-11-16(22(25)26)13(3)20-19(17)18-12(2)8-9-23-21(18)24-20/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)
InChIKey
GGODMDDJVPLGFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
19
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
113.2
TPSA
100.12

LogP / Solubility

WLOGP
4.49
MLOGP
3.98
XLogP3
4.1
Consensus LogP
4.19
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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