Standard InChI: InChI=1S/C20H17NO5.ClH/c1-23-15-4-3-12-14(20(15)24-2)9-21-6-5-11-7-16-17(26-10-25-16)8-13(11)18(21)19(12)22;/h3-4,7-9H,5-6,10H2,1-2H3;1H
Standard InChI Key: SAFQLLBOPKXYLB-UHFFFAOYSA-N
Associated Targets(non-human)
Lemna minor 73 Activities
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Agrostis stolonifera var. palustris 53 Activities
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Ustilago maydis 75 Activities
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Phytophthora infestans 820 Activities
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Rhizoctonia solani 2251 Activities
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Pyricularia oryzae 1832 Activities
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Zymoseptoria tritici 367 Activities
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Parastagonospora nodorum 325 Activities
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Puccinia recondita 281 Activities
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Blumeria graminis f. sp. tritici 444 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: 352.37
Molecular Weight (Monoisotopic): 352.1179
AlogP: 2.80
#Rotatable Bonds: 2
Polar Surface Area: 61.03
Molecular Species: NEUTRAL
HBA: 5
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 6
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.09
CX Basic pKa:
CX LogP: -1.59
CX LogD: -2.05
Aromatic Rings: 3
Heavy Atoms: 26
QED Weighted: 0.72
Np Likeness Score: 1.21
References
1.Iwasa K, Moriyasu M, Nader B.. (2000) Fungicidal and herbicidal activities of berberine related alkaloids., 64 (9):[PMID:11055412][10.1271/bbb.64.1998]
