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Name |
(Z)-4-[(4-hydroxy-3-methyl-2-butenyl)oxy]benzoic acid
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Molecular Formula | C12H14O4 | |
IUPAC Name* |
4-(4-hydroxy-3-methylbut-2-enoxy)benzoicacid
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SMILES |
CC(=CCOc1ccc(C(=O)O)cc1)CO
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InChI |
InChI=1S/C12H14O4/c1-9(8-13)6-7-16-11-4-2-10(3-5-11)12(14)15/h2-6,13H,7-8H2,1H3,(H,14,15)/b9-6-
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InChIKey |
FEGOYEOTGDLKPE-TWGQIWQCSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 222.24 | ALogp: | 1.7 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.75 |
Caco-2 Permeability: | -4.926 | MDCK Permeability: | 0.00001160 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.497 |
30% Bioavailability (F30%): | 0.962 |
Blood-Brain-Barrier Penetration (BBB): | 0.473 | Plasma Protein Binding (PPB): | 76.16% |
Volume Distribution (VD): | 0.346 | Fu: | 30.86% |
CYP1A2-inhibitor: | 0.097 | CYP1A2-substrate: | 0.056 |
CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.051 |
CYP2C9-inhibitor: | 0.048 | CYP2C9-substrate: | 0.069 |
CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.111 |
CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.1 |
Clearance (CL): | 7.478 | Half-life (T1/2): | 0.918 |
hERG Blockers: | 0.063 | Human Hepatotoxicity (H-HT): | 0.735 |
Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.009 |
Rat Oral Acute Toxicity: | 0.085 | Maximum Recommended Daily Dose: | 0.008 |
Skin Sensitization: | 0.347 | Carcinogencity: | 0.417 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.977 |
Respiratory Toxicity: | 0.202 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005826 | 1.000 | D02HXS | 0.348 | ||||
ENC005263 | 1.000 | D0L7FM | 0.338 | ||||
ENC005828 | 0.532 | D0KD1U | 0.333 | ||||
ENC005827 | 0.532 | D0VB0U | 0.333 | ||||
ENC000074 | 0.493 | D0Q8ZX | 0.328 | ||||
ENC000006 | 0.472 | D01UXC | 0.315 | ||||
ENC005261 | 0.471 | D04QLR | 0.313 | ||||
ENC005262 | 0.403 | D02DPU | 0.309 | ||||
ENC001338 | 0.400 | D02AQY | 0.302 | ||||
ENC005220 | 0.382 | D0NF1U | 0.300 |