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CAS 1955550-51-2 FMK 9a molecular structure lightbox
CAS RN: 1955550-51-2

FMK 9a

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  • Product code: starshine_CAS1955550-51-2
  • Purity/Analytical Methods: >99.0%
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1955550-51-2 / N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide

Standard CAS: 1955550-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1955550-51-2
Multi CAS
No
Molecular Formula
C23H21FN2O3
Molecular Weight
392.400000
Exact Mass
392.153621
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)CF)NC(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C23H21FN2O3/c24-14-18(27)15-25-23(29)21(13-16-7-2-1-3-8-16)26-22(28)20-12-6-10-17-9-4-5-11-19(17)20/h1-12,21H,13-15H2,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKey
VMVOHHPQIAPYHG-NRFANRHFSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.17
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
109.34
TPSA
75.27

LogP / Solubility

WLOGP
2.84
MLOGP
2.52
XLogP3
3.9
Consensus LogP
3.09
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
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)
-3.1

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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