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Name |
2,5-Dimethylbenzaldehyde
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Molecular Formula | C9H10O | |
IUPAC Name* |
2,5-dimethylbenzaldehyde
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SMILES |
CC1=CC(=C(C=C1)C)C=O
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InChI |
InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
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InChIKey |
SMUVABOERCFKRW-UHFFFAOYSA-N
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Synonyms |
2,5-DIMETHYLBENZALDEHYDE; 5779-94-2; Isoxylaldehyde; Benzaldehyde, 2,5-dimethyl-; 2,5-DiMethyl-Benzaldehyde; 6M224X1615; UNII-6M224X1615; EINECS 227-303-2; YSWG666; SCHEMBL268706; DTXSID0075449; 2,5-Dimethylbenzaldehyde, 99%; CHEBI:173203; ZINC2012003; MFCD00003342; AKOS000120289; AC-28485; AS-58131; DB-024140; CS-0153345; FT-0610453; EN300-20658; A831605; W-105442; Q27265131; Z104479610
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CAS | 5779-94-2 | |
PubChem CID | 22015 | |
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: | 134.17 | ALogp: | 2.1 |
HBD: | 0 | HBA: | 1 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 17.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 10 | QED Weighted: | 0.54 |
Caco-2 Permeability: | -4.36 | MDCK Permeability: | 0.00002470 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.023 |
Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 85.14% |
Volume Distribution (VD): | 1.104 | Fu: | 15.78% |
CYP1A2-inhibitor: | 0.935 | CYP1A2-substrate: | 0.923 |
CYP2C19-inhibitor: | 0.66 | CYP2C19-substrate: | 0.787 |
CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.686 |
CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.879 |
CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.338 |
Clearance (CL): | 5.43 | Half-life (T1/2): | 0.559 |
hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.019 |
Drug-inuced Liver Injury (DILI): | 0.058 | AMES Toxicity: | 0.081 |
Rat Oral Acute Toxicity: | 0.026 | Maximum Recommended Daily Dose: | 0.434 |
Skin Sensitization: | 0.266 | Carcinogencity: | 0.243 |
Eye Corrosion: | 0.987 | Eye Irritation: | 0.997 |
Respiratory Toxicity: | 0.962 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000649 | 0.742 | D06GIP | 0.366 | ||||
ENC000180 | 0.545 | D05VIX | 0.339 | ||||
ENC000498 | 0.500 | D0E9CD | 0.326 | ||||
ENC001744 | 0.476 | D01PJR | 0.280 | ||||
ENC001334 | 0.459 | D0X0RI | 0.265 | ||||
ENC000414 | 0.444 | D01PZD | 0.258 | ||||
ENC000614 | 0.417 | D02WCI | 0.241 | ||||
ENC000239 | 0.400 | D03WEX | 0.239 | ||||
ENC000734 | 0.385 | D0X4RN | 0.237 | ||||
ENC000172 | 0.385 | D0T3NY | 0.236 |