CAS RN: 1173147-91-5
Ofloxacin-d3
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1173147-91-5
- Purity/Analytical Methods: >99.0%
1173147-91-5 / 7-fluoro-2-methyl-10-oxo-6-[4-(trideuteriomethyl)piperazin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
DTXSID00746759 | 9-Fluoro-2,3-dihydro-3-methyl-10-(4-(methyl-d3)-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid | 9-Fluoro-2,3-dihydro-3-methyl-10-[4-(methyl-d3)-1-piperazinyl]-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid
Basic Information
CAS
1173147-91-5
Multi CAS
Yes
Molecular Formula
C18H20FN3O4
Molecular Weight
364.400000
Exact Mass
364.162615
SMILES
[2H]C([2H])([2H])N1CCN(CC1)C2=C(C=C3C4=C2OCC(N4C=C(C3=O)C(=O)O)C)F
InChI
InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/i2D3
InChIKey
GSDSWSVVBLHKDQ-BMSJAHLVSA-N
Synonyms
DTXSID00746759
9-Fluoro-2,3-dihydro-3-methyl-10-(4-(methyl-d3)-1-piperazinyl)-7-oxo-7H-pyrido(1,2,3-de)-1,4-benzoxazine-6-carboxylic acid
9-Fluoro-2,3-dihydro-3-methyl-10-[4-(methyl-d3)-1-piperazinyl]-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acid
RefChem:1074983
DTXCID701840666
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
95.04
TPSA
75.01
LogP / Solubility
WLOGP
1.54
MLOGP
1.38
XLogP3
-0.4
Consensus LogP
0.84
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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