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CAS 620175-39-5 AFN-1252 molecular structure lightbox
CAS RN: 620175-39-5

AFN-1252

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  • Product code: starshine_CAS620175-39-5
  • Purity/Analytical Methods: >99.0%
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620175-39-5 / (E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

Standard CAS: 620175-39-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
620175-39-5
Multi CAS
Yes
Molecular Formula
C22H21N3O3
Molecular Weight
375.400000
Exact Mass
375.158292
InChI
InChI=1S/C22H21N3O3/c1-14-17-5-3-4-6-18(17)28-19(14)13-25(2)21(27)10-7-15-11-16-8-9-20(26)24-22(16)23-12-15/h3-7,10-12H,8-9,13H2,1-2H3,(H,23,24,26)/b10-7+
InChIKey
QXTWSUQCXCWEHF-JXMROGBWSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
15
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
107.65
TPSA
75.44

LogP / Solubility

WLOGP
3.69
MLOGP
3.27
XLogP3
2.5
Consensus LogP
3.15
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.65
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
Yes
Log Kp (skin permeation)
-2.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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