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CAS 1185049-09-5 Flumequine-13C3 molecular structure lightbox
CAS RN: 1185049-09-5

Flumequine-13C3

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Batchno.20250821 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1185049-09-5
  • Purity/Analytical Methods: >99.0%
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1185049-09-5 / 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

Flumequine-13C3 | orb1694108 | SCHEMBL30767693

Standard CAS: 1185049-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185049-09-5
Multi CAS
No
Molecular Formula
C14H12FNO3
Molecular Weight
264.230000
Exact Mass
264.090186
SMILES
CC1CCC2=C3N1C=[13C]([13C](=O)C3=CC(=C2)F)[13C](=O)O
InChI
InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/i11+1,13+1,14+1
InChIKey
DPSPPJIUMHPXMA-AIGZGMKWSA-N
Synonyms
Flumequine-13C3 orb1694108 SCHEMBL30767693 HY-B0526S MSK5761C3

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.16
TPSA
59.3

LogP / Solubility

WLOGP
2.35
MLOGP
2.07
XLogP3
2.9
Consensus LogP
2.44
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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