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Name |
2-[(2,2-Dimethylbut-3-enoyl)amino]benzoic acid
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Molecular Formula | C13H15NO3 | |
IUPAC Name* |
2-(2,2-dimethylbut-3-enoylamino)benzoic acid
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SMILES |
CC(C)(C=C)C(=O)NC1=CC=CC=C1C(=O)O
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InChI |
InChI=1S/C13H15NO3/c1-4-13(2,3)12(17)14-10-8-6-5-7-9(10)11(15)16/h4-8H,1H2,2-3H3,(H,14,17)(H,15,16)
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InChIKey |
HYTASTDPBZOUKV-UHFFFAOYSA-N
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Synonyms |
2-[(2,2-dimethylbut-3-enoyl)amino]benzoic acid
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CAS | NA | |
PubChem CID | 139590836 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 233.26 | ALogp: | 3.6 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.4 | Aromatic Rings: | 1 |
Heavy Atoms: | 17 | QED Weighted: | 0.784 |
Caco-2 Permeability: | -4.891 | MDCK Permeability: | 0.00003550 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.001 |
Blood-Brain-Barrier Penetration (BBB): | 0.44 | Plasma Protein Binding (PPB): | 72.90% |
Volume Distribution (VD): | 0.31 | Fu: | 20.97% |
CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.146 |
CYP2C19-inhibitor: | 0.08 | CYP2C19-substrate: | 0.063 |
CYP2C9-inhibitor: | 0.495 | CYP2C9-substrate: | 0.378 |
CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.141 |
CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.128 |
Clearance (CL): | 0.644 | Half-life (T1/2): | 0.819 |
hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.169 |
Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.013 |
Rat Oral Acute Toxicity: | 0.791 | Maximum Recommended Daily Dose: | 0.01 |
Skin Sensitization: | 0.199 | Carcinogencity: | 0.025 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.076 |
Respiratory Toxicity: | 0.741 |
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