NPs Basic Information
|
Name |
2-Octenal
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| Molecular Formula | C8H14O | |
| IUPAC Name* |
(E)-oct-2-enal
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|
| SMILES |
CCCCC/C=C/C=O
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| InChI |
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h6-8H,2-5H2,1H3/b7-6+
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|
| InChIKey |
LVBXEMGDVWVTGY-VOTSOKGWSA-N
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| Synonyms |
trans-2-Octenal; (E)-Oct-2-enal; (E)-2-Octenal; 2548-87-0; 2-OCTENAL; trans-2-Octen-1-al; 2363-89-5; (E)-2-Octen-1-al; 2-Octen-1-al; 2-Octenal, (E)-; 2-Octenal, (2E)-; 2-Octenel; trans-oct-2-enal; oct-2-enal; FEMA No. 3215; 2-trans-octenal; octene-1-oxide; trans-octen-2-al; (2E)-2-Octenal; OCTENAL; CHEBI:61748; 55N91D7775; 2-(E)-octenal; oct-(e)-2-enal; Oct-2(E)-enal; oct-2-en-1-al; (2E)-oct-2-enal; CCRIS 3418; EINECS 219-115-4; EINECS 219-833-8; CHEBI:61725; UNII-2MU4QO235A; AI3-36269; UNII-55N91D7775; (2E)-octenal; (2E)-2-Octenal #; 2-OCTENAL [FHFI]; methyl2-isothiocyanatobenzoate; SCHEMBL159708; 2MU4QO235A; CHEMBL448058; LVBXEMGDVWVTGY-VOTSOKGWSA-; DTXSID40858789; BCP18963; ZINC2013450; LMFA06000029; MFCD00007011; (E)-2-OCTEN-1-AL [FCC]; AKOS015915261; trans-2-Octenal, technical grade, 94%; 25447-69-2; AS-75664; trans-2-octen-1-al FCC, No Antioxidant; trans-2-Octenal, >=95%, stabilized, FG; CS-0200283; O0176; C21138; D91827; trans-2-Octenal, analytical reference material; 548O870; A817874; A1-01903; J-016016; Q2448755; trans-2-Octenal stabilized with 0.50% alpha-tocopherol
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|
| CAS | 2548-87-0 | |
| PubChem CID | 5283324 | |
| ChEMBL ID | CHEMBL448058 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 126.2 | ALogp: | 2.6 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.314 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.291 | MDCK Permeability: | 0.00002870 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.06 |
| 30% Bioavailability (F30%): | 0.937 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 68.64% |
| Volume Distribution (VD): | 0.816 | Fu: | 37.87% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.913 | CYP1A2-substrate: | 0.843 |
| CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.836 |
| CYP2C9-inhibitor: | 0.145 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.05 | CYP2D6-substrate: | 0.872 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 4.739 | Half-life (T1/2): | 0.66 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.064 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.716 |
| Rat Oral Acute Toxicity: | 0.128 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.783 |
| Eye Corrosion: | 0.982 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.927 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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