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Name |
3-Ethylacetophenone
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Molecular Formula | C10H12O | |
IUPAC Name* |
1-(3-ethylphenyl)ethanone
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SMILES |
CCC1=CC(=CC=C1)C(=O)C
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InChI |
InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3
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InChIKey |
ZRYRILAFFDKOPB-UHFFFAOYSA-N
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Synonyms |
3-ETHYLACETOPHENONE; 22699-70-3; 1-(3-Ethylphenyl)ethanone; m-Ethylacetophenone; 1-(3-Ethylphenyl)ethan-1-one; 3'-ETHYLACETOPHENONE; Acetophenone, 3-ethyl-; Ethanone,1-(3-ethylphenyl)-; Ethanone, 1-(3-ethylphenyl)-; methylacetophenon; m-Acetyl ethyl benzene; SCHEMBL334537; DTXSID20177223; ZINC2015440; BBL102901; CL9636; MFCD00009660; STL556710; AKOS006228241; PS-5477; DB-045969; CS-0207257; FT-0605623; EN300-1827755; 699E703; A816315
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CAS | 22699-70-3 | |
PubChem CID | 31493 | |
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: | 148.2 | ALogp: | 2.4 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 11 | QED Weighted: | 0.588 |
Caco-2 Permeability: | -4.316 | MDCK Permeability: | 0.00002220 |
Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.075 |
Blood-Brain-Barrier Penetration (BBB): | 0.79 | Plasma Protein Binding (PPB): | 86.87% |
Volume Distribution (VD): | 0.449 | Fu: | 15.29% |
CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.908 |
CYP2C19-inhibitor: | 0.91 | CYP2C19-substrate: | 0.243 |
CYP2C9-inhibitor: | 0.532 | CYP2C9-substrate: | 0.463 |
CYP2D6-inhibitor: | 0.293 | CYP2D6-substrate: | 0.344 |
CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.269 |
Clearance (CL): | 5.638 | Half-life (T1/2): | 0.809 |
hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.043 |
Drug-inuced Liver Injury (DILI): | 0.596 | AMES Toxicity: | 0.018 |
Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.023 |
Skin Sensitization: | 0.223 | Carcinogencity: | 0.171 |
Eye Corrosion: | 0.833 | Eye Irritation: | 0.992 |
Respiratory Toxicity: | 0.046 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000413 | 0.571 | D0X4ZR | 0.333 | ||||
ENC000192 | 0.447 | D0S5LH | 0.319 | ||||
ENC003374 | 0.404 | D0B7OD | 0.315 | ||||
ENC000201 | 0.395 | D0Q8ZX | 0.313 | ||||
ENC000370 | 0.395 | D02JIS | 0.313 | ||||
ENC000203 | 0.395 | D0X9RY | 0.310 | ||||
ENC001049 | 0.390 | D0WY5Q | 0.300 | ||||
ENC000200 | 0.390 | D0T3NY | 0.291 | ||||
ENC000478 | 0.383 | D06EQP | 0.288 | ||||
ENC000218 | 0.381 | D08USJ | 0.286 |