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CAS 1185245-56-0 Fluvoxamine-d3 molecular structure lightbox
CAS RN: 1185245-56-0

Fluvoxamine-d3

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  • Product code: starshine_CAS1185245-56-0
  • Purity/Analytical Methods: >99.0%
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1185245-56-0 / (Z)-but-2-enedioic acid;2-[(Z)-[5-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine

(E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime Maleate | (E)-5-(Methoxy-d3)-1-(4-(triflurormethyl)phenyl)-1-pentanone O-(2-Aminoethyl)oxime Maleate | RefChem:406352

Standard CAS: 1185245-56-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1185245-56-0
Multi CAS
Yes
Molecular Formula
C19H25F3N2O6
Molecular Weight
437.400000
Exact Mass
437.185301
SMILES
[2H]C([2H])([2H])OCCCC/C(=N/OCCN)/C1=CC=C(C=C1)C(F)(F)F.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C15H21F3N2O2.C4H4O4/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18;5-3(6)1-2-4(7)8/h5-8H,2-4,9-11,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b20-14-;2-1-/i1D3;
InChIKey
LFMYNZPAVPMEGP-ATJUTURBSA-N
Synonyms
(E)-5-(Methoxy-d3)-1-[4-(triflurormethyl)phenyl]-1-pentanone O-(2-Aminoethyl)oxime Maleate (E)-5-(Methoxy-d3)-1-(4-(triflurormethyl)phenyl)-1-pentanone O-(2-Aminoethyl)oxime Maleate RefChem:406352 937-123-2 (E)-Fluvoxamine-d3 Maleate

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
3
Molar refractivity
103.13
TPSA
131.44

LogP / Solubility

WLOGP
2.91
MLOGP
2.59
XLogP3
2.91
Consensus LogP
2.8
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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