Standard InChI: InChI=1S/C13H16ClNO.C2HF3O2/c1-2-5-16-13-4-3-10(14)7-12(13)11-6-9(11)8-15;3-2(4,5)1(6)7/h2-4,7,9,11H,1,5-6,8,15H2;(H,6,7)/t9-,11+;/m1./s1
Standard InChI Key: BVQUTZSFPJRZCS-XQKZEKTMSA-N
Associated Targets(Human)
HERG 29587 Activities
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Cytochrome P450 2B6 1338 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A 122 Activities
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Liver microsome 8277 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Associated Targets(non-human)
Salmonella typhimurium 15756 Activities
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Liver 8163 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: 237.73
Molecular Weight (Monoisotopic): 237.0920
AlogP: 2.97
#Rotatable Bonds: 5
Polar Surface Area: 35.25
Molecular Species: BASE
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 10.05
CX LogP: 2.75
CX LogD: 0.25
Aromatic Rings: 1
Heavy Atoms: 16
QED Weighted: 0.80
Np Likeness Score: -0.07
References
1.Cheng J, Giguère PM, Onajole OK, Lv W, Gaisin A, Gunosewoyo H, Schmerberg CM, Pogorelov VM, Rodriguiz RM, Vistoli G, Wetsel WC, Roth BL, Kozikowski AP.. (2015) Optimization of 2-phenylcyclopropylmethylamines as selective serotonin 2C receptor agonists and their evaluation as potential antipsychotic agents., 58 (4):[PMID:25633969][10.1021/jm5019274]