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CAS 690655-41-5 NCX899 molecular structure lightbox
CAS RN: 690655-41-5

NCX899

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250812 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS690655-41-5
  • Purity/Analytical Methods: >99.0%
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690655-41-5 / 3-nitrooxypropyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate

Standard CAS: 690655-41-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
690655-41-5
Multi CAS
Yes
Molecular Formula
C23H33N3O8
Molecular Weight
479.500000
Exact Mass
479.226765
InChI
InChI=1S/C23H33N3O8/c1-3-32-22(28)19(13-12-18-9-5-4-6-10-18)24-17(2)21(27)25-14-7-11-20(25)23(29)33-15-8-16-34-26(30)31/h4-6,9-10,17,19-20,24H,3,7-8,11-16H2,1-2H3
InChIKey
YGMKQTIZFBBSRD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.61
Rotatable bonds
14
H-bond acceptors
9
H-bond donors
1
Molar refractivity
121.04
TPSA
137.31

LogP / Solubility

WLOGP
1.66
MLOGP
1.5
XLogP3
3.2
Consensus LogP
2.12
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
Class (SILICOS-IT)
Slightly soluble

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)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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