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Name |
2-Allyl-4-methoxyphenol
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Molecular Formula | C10H12O2 | |
IUPAC Name* |
4-methoxy-2-prop-2-enylphenol
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SMILES |
COC1=CC(=C(C=C1)O)CC=C
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InChI |
InChI=1S/C10H12O2/c1-3-4-8-7-9(12-2)5-6-10(8)11/h3,5-7,11H,1,4H2,2H3
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InChIKey |
HINCKJDFBMTHPK-UHFFFAOYSA-N
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Synonyms |
2-Allyl-4-methoxyphenol; 584-82-7; 4-methoxy-2-prop-2-enylphenol; 4-Methoxy-2-allylphenol; Phenol, 2-allyl-4-methoxy-; Phenol, 4-methoxy-2-(2-propenyl)-; NSC-404069; Phenol, 4-methoxy-2-(2-propen-1-yl)-; AP6356AWG5; 1-Allyl-2-hydroxy-5-methoxybenzene; MFCD00996134; 4-Methoxy-2-(2-propen-1-yl)phenol; 2-allyl-4-methoxy-phenol; NSC404069; 2-allyl-4-methoxy phenol; UNII-AP6356AWG5; SCHEMBL335296; WLN: 1U2R BQ EO1; CHEMBL2271183; DTXSID50323473; CHEBI:165226; HMS1783J02; ZINC1596288; AKOS000164196; 4-methoxy-2-(prop-2-en-1-yl)phenol; BS-29181; EN300-11413; Z57046211
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CAS | 584-82-7 | |
PubChem CID | 346056 | |
ChEMBL ID | CHEMBL2271183 |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 164.2 | ALogp: | 2.6 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
Heavy Atoms: | 12 | QED Weighted: | 0.696 |
Caco-2 Permeability: | -4.411 | MDCK Permeability: | 0.00002710 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.732 |
30% Bioavailability (F30%): | 0.923 |
Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 93.10% |
Volume Distribution (VD): | 0.83 | Fu: | 2.49% |
CYP1A2-inhibitor: | 0.892 | CYP1A2-substrate: | 0.945 |
CYP2C19-inhibitor: | 0.744 | CYP2C19-substrate: | 0.61 |
CYP2C9-inhibitor: | 0.203 | CYP2C9-substrate: | 0.92 |
CYP2D6-inhibitor: | 0.871 | CYP2D6-substrate: | 0.932 |
CYP3A4-inhibitor: | 0.2 | CYP3A4-substrate: | 0.292 |
Clearance (CL): | 13.274 | Half-life (T1/2): | 0.869 |
hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.036 |
Drug-inuced Liver Injury (DILI): | 0.047 | AMES Toxicity: | 0.099 |
Rat Oral Acute Toxicity: | 0.143 | Maximum Recommended Daily Dose: | 0.23 |
Skin Sensitization: | 0.876 | Carcinogencity: | 0.774 |
Eye Corrosion: | 0.842 | Eye Irritation: | 0.986 |
Respiratory Toxicity: | 0.457 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000095 | ![]() |
0.571 | D0E9CD | ![]() |
0.370 | ||
ENC000310 | ![]() |
0.488 | D09GYT | ![]() |
0.327 | ||
ENC000027 | ![]() |
0.465 | D0AN7B | ![]() |
0.306 | ||
ENC000068 | ![]() |
0.400 | D0U0OT | ![]() |
0.304 | ||
ENC000172 | ![]() |
0.395 | D02XJY | ![]() |
0.302 | ||
ENC000734 | ![]() |
0.395 | D0DJ1B | ![]() |
0.290 | ||
ENC004988 | ![]() |
0.392 | D05CKR | ![]() |
0.286 | ||
ENC000318 | ![]() |
0.381 | D0T7OW | ![]() |
0.286 | ||
ENC001090 | ![]() |
0.377 | D04PHC | ![]() |
0.283 | ||
ENC004987 | ![]() |
0.377 | D02ZJI | ![]() |
0.279 |