Standard InChI: InChI=1S/C16H18F5NOS/c1-22-12-11-16(13-5-3-2-4-6-13)23-14-7-9-15(10-8-14)24(17,18,19,20)21/h2-10,16,22H,11-12H2,1H3
Standard InChI Key: ZXWKLBTWUHVMTO-UHFFFAOYSA-N
Associated Targets(Human)
Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Associated Targets(non-human)
Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 2c (5-HT2c) receptor 1134 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 367.38
Molecular Weight (Monoisotopic): 367.1029
AlogP: 6.07
#Rotatable Bonds: 7
Polar Surface Area: 21.26
Molecular Species: BASE
HBA: 2
HBD: 1
#RO5 Violations: 1
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 9.80
CX LogP: 5.19
CX LogD: 2.81
Aromatic Rings: 2
Heavy Atoms: 24
QED Weighted: 0.60
Np Likeness Score: 0.04
References
1.Welch JT, Lim DS.. (2007) The synthesis and biological activity of pentafluorosulfanyl analogs of fluoxetine, fenfluramine, and norfenfluramine., 15 (21):[PMID:17765553][10.1016/j.bmc.2007.08.012]
