Standard InChI: InChI=1S/C18H22F3NO/c1-22-9-8-17-7-3-2-4-14(17)16(22)10-12-5-6-13(11-15(12)17)23-18(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3/t14-,16+,17+/m1/s1
Standard InChI Key: NMJZWYOBPYDTML-PVAVHDDUSA-N
Associated Targets(Human)
Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Glutamate [NMDA] receptor 933 Activities
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Sigma intracellular receptor 2 973 Activities
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Sigma opioid receptor 6358 Activities
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HERG 29587 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 325.37
Molecular Weight (Monoisotopic): 325.1653
AlogP: 4.27
#Rotatable Bonds: 1
Polar Surface Area: 12.47
Molecular Species: BASE
HBA: 2
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 9.79
CX LogP: 5.08
CX LogD: 2.73
Aromatic Rings: 1
Heavy Atoms: 23
QED Weighted: 0.76
Np Likeness Score: 0.67
References
1.Sorrentino JP, Altman RA.. (2022) Fluoroalkylation of Dextromethorphan Improves CNS Exposure and Metabolic Stability., 13 (4.0):[PMID:35450379][10.1021/acsmedchemlett.2c00055]
