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CAS 151096-09-2 Moxifloxacin molecular structure lightbox
CAS RN: 151096-09-2

Moxifloxacin

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  • Product code: LINM843928
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151096-09-2 / 7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid

Standard CAS: 151096-09-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
151096-09-2
Multi CAS
No
Molecular Formula
C21H24FN3O4
Molecular Weight
401.400000
Exact Mass
401.175084
SMILES
COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
InChI
InChI=1S/C21H24FN3O4/c1-29-20-17-13(19(26)14(21(27)28)9-25(17)12-4-5-12)7-15(22)18(20)24-8-11-3-2-6-23-16(11)10-24/h7,9,11-12,16,23H,2-6,8,10H2,1H3,(H,27,28)/t11-,16+/m0/s1
InChIKey
FABPRXSRWADJSP-MEDUHNTESA-N

Physical Properties

Melting Point
238-242 °C 208-209 °C (decomposes) 238 - 242 °C
Physical Description
Solid
State
Solid
Storage Conditions
Store at 25 °C (77 °F); excursions permitted to 15-30 °C (59-86 °F) Store in tight, light-resistant container as defined in the USP-NF. This material should be handled and stored per label instructions to ensure product integrity. /Moxifloxacin hydrochloride/

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
10
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
106.68
TPSA
83.8

LogP / Solubility

WLOGP
2.37
MLOGP
2.11
XLogP3
0.6
Consensus LogP
1.69
Log S (ESOL)
-3.81
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (96.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (88.9%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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