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CAS 915191-42-3 MF498 molecular structure lightbox
CAS RN: 915191-42-3

MF498

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Batchno.20260116 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS915191-42-3
  • Purity/Analytical Methods: >99.0%
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915191-42-3 / N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-2-(2-methoxyphenyl)acetamide

Standard CAS: 915191-42-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
915191-42-3
Multi CAS
No
Molecular Formula
C32H33N3O7S
Molecular Weight
603.700000
Exact Mass
603.203922
InChI
InChI=1S/C32H33N3O7S/c1-5-41-30-23-11-9-15-33-29(23)31(42-6-2)24-18-35(32(37)28(24)30)25-14-13-21(16-20(25)3)19-43(38,39)34-27(36)17-22-10-7-8-12-26(22)40-4/h7-16H,5-6,17-19H2,1-4H3,(H,34,36)
InChIKey
WVLIUERFVJYBNY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
1
Molar refractivity
163.24
TPSA
124.13

LogP / Solubility

WLOGP
4.7
MLOGP
4.18
XLogP3
4.1
Consensus LogP
4.33
Log S (ESOL)
-6.2
Class (ESOL)
Insoluble
Log S (Ali)
-7.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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