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CAS 1093861-60-9 afoxolaner molecular structure lightbox
CAS RN: 1093861-60-9

afoxolaner

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6 package records6 with current stock1 grade group
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Batchno.20260621 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20260501 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
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Batchno.20260502 250mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS1093861-60-9
  • Purity/Analytical Methods: >99.0%
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1093861-60-9 / 4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-carboxamide

Afoxolaner | NEXGARD | 02L07H6D0U

Standard CAS: 1093861-60-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1093861-60-9
Multi CAS
No
Molecular Formula
C26H17ClF9N3O3
Molecular Weight
625.900000
Exact Mass
625.081473
SMILES
C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F
InChI
InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)
InChIKey
OXDDDHGGRFRLEE-UHFFFAOYSA-N
Synonyms
Afoxolaner NEXGARD 02L07H6D0U DTXSID50148921 NEXGARD SPECTRA CONPONENT AFOXOLANER

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
131.77
TPSA
79.79

LogP / Solubility

WLOGP
6.5
MLOGP
5.77
XLogP3
6.7
Consensus LogP
6.32
Log S (ESOL)
-7.7
Class (ESOL)
Insoluble
Log S (Ali)
-9.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Warning
GHS Hazard Statements
H361 (92.1%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity] H361d (94.7%): Suspected of damaging the unborn child [Warning Reproductive toxicity] H410 (97.4%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P273, P280, P318, P391, P405, and P501

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