Standard InChI: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3/t13-/m1/s1
Standard InChI Key: VAIZTNZGPYBOGF-CYBMUJFWSA-N
Associated Targets(Human)
Glucocorticoid receptor 14987 Activities
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Androgen Receptor 11781 Activities
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Estrogen receptor alpha 17718 Activities
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Bile acid receptor FXR 6228 Activities
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Vitamin D receptor 26531 Activities
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Associated Targets(non-human)
Clonostachys rosea 54 Activities
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Molecule Features
Natural Product: Yes
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
Drug Indications
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Properties
Molecular Weight: 383.37
Molecular Weight (Monoisotopic): 383.1344
AlogP: 5.00
#Rotatable Bonds: 8
Polar Surface Area: 57.65
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 0.80
CX LogP: 5.09
CX LogD: 5.09
Aromatic Rings: 2
Heavy Atoms: 27
QED Weighted: 0.47
Np Likeness Score: -1.44
References
1.PubChem BioAssay data set,
2.PubChem BioAssay data set,
3.Macedo PEF, Maffia LA, Cota LV, Louren^|^ccedil;o V, Mizubuti ESG. (2012) Sensitivity of four isolates of Clonostachys rosea to pesticides used in the strawberry crop in Brazil, 37 (4):[10.1584/jpestics.D11-055]
