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CAS 83104-85-2 QUIN 2-AM molecular structure lightbox
CAS RN: 83104-85-2

QUIN 2-AM

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250429 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS83104-85-2
  • Purity/Analytical Methods: >99.0%
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83104-85-2 / acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-2-[[8-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]-6-methoxyquinolin-2-yl]methoxy]-4-methylanilino]acetate

Standard CAS: 83104-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
83104-85-2
Multi CAS
Yes
Molecular Formula
C38H43N3O18
Molecular Weight
829.800000
Exact Mass
829.254162
InChI
InChI=1S/C38H43N3O18/c1-23-7-10-31(40(14-34(46)56-19-52-24(2)42)15-35(47)57-20-53-25(3)43)33(11-23)51-18-29-9-8-28-12-30(50-6)13-32(38(28)39-29)41(16-36(48)58-21-54-26(4)44)17-37(49)59-22-55-27(5)45/h7-13H,14-22H2,1-6H3
InChIKey
ANRZUBSJAOAXHS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
59
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
22
H-bond acceptors
21
Molar refractivity
199.13
TPSA
248.23

LogP / Solubility

WLOGP
2
MLOGP
1.83
XLogP3
3.9
Consensus LogP
2.58
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.35
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.36

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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