Standard InChI: InChI=1S/C9H9NS/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,10,11)/b7-6+
Standard InChI Key: HIJXCSPSAVIBMJ-VOTSOKGWSA-N
Associated Targets(Human)
HCT-8 3484 Activities
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Associated Targets(non-human)
Acinetobacter baumannii 41033 Activities
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Pseudomonas putida 467 Activities
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Pseudomonas aeruginosa 123386 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Proteus mirabilis 3894 Activities
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Citrobacter koseri 193 Activities
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Enterobacter cloacae 7976 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus hominis 482 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
Drug Indications
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Properties
Molecular Weight: 163.24
Molecular Weight (Monoisotopic): 163.0456
AlogP: 1.99
#Rotatable Bonds: 2
Polar Surface Area: 26.02
Molecular Species: NEUTRAL
HBA: 1
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 1
HBD (Lipinski): 2
#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.02
CX Basic pKa:
CX LogP: 2.22
CX LogD: 2.22
Aromatic Rings: 1
Heavy Atoms: 11
QED Weighted: 0.53
Np Likeness Score: -0.28
References
1.Matei L, Bleotu C, Baciu I, Draghici C, Ionita P, Paun A, Chifiriuc MC, Sbarcea A, Zarafu I.. (2013) Synthesis and bioevaluation of some new isoniazid derivatives., 21 (17):[PMID:23823011][10.1016/j.bmc.2013.06.013]
