Standard InChI: InChI=1S/C13H17NO.C4H4O4/c1-9-3-5-11(6-4-9)13(15)10(2)14-12-7-8-12;5-3(6)1-2-4(7)8/h3-6,10,12,14H,7-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: YMEOVQVIOMPXPW-WLHGVMLRSA-N
Associated Targets(Human)
Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Associated Targets(non-human)
Dopamine transporter 6071 Activities
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Serotonin transporter 6087 Activities
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Transporter 332 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: 203.28
Molecular Weight (Monoisotopic): 203.1310
AlogP: 2.32
#Rotatable Bonds: 4
Polar Surface Area: 29.10
Molecular Species: NEUTRAL
HBA: 2
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 2
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.81
CX LogP: 2.59
CX LogD: 2.04
Aromatic Rings: 1
Heavy Atoms: 15
QED Weighted: 0.76
Np Likeness Score: -0.67
References
1.Blough BE, Landavazo A, Partilla JS, Baumann MH, Decker AM, Page KM, Rothman RB.. (2014) Hybrid dopamine uptake blocker-serotonin releaser ligands: a new twist on transporter-focused therapeutics., 5 (6):[PMID:24944732][10.1021/ml500113s]
