NPs Basic Information
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Name |
6-((1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl)-2,4-dihydroxy-3-methylbenzaldehyde
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| Molecular Formula | C16H20O3 | |
| IUPAC Name* |
2,4-dihydroxy-3-methyl-6-(5-methylhepta-1,3-dienyl)benzaldehyde
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| SMILES |
CCC(C)C=CC=Cc1cc(O)c(C)c(O)c1C=O
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| InChI |
InChI=1S/C16H20O3/c1-4-11(2)7-5-6-8-13-9-15(18)12(3)16(19)14(13)10-17/h5-11,18-19H,4H2,1-3H3/b7-5+,8-6+
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| InChIKey |
ZSKPTODFJYHWBV-KQQUZDAGSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 260.33 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.605 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.804 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.071 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.467 | Plasma Protein Binding (PPB): | 98.27% |
| Volume Distribution (VD): | 2.069 | Fu: | 1.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.834 | CYP1A2-substrate: | 0.872 |
| CYP2C19-inhibitor: | 0.085 | CYP2C19-substrate: | 0.514 |
| CYP2C9-inhibitor: | 0.151 | CYP2C9-substrate: | 0.861 |
| CYP2D6-inhibitor: | 0.42 | CYP2D6-substrate: | 0.868 |
| CYP3A4-inhibitor: | 0.227 | CYP3A4-substrate: | 0.308 |
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ADMET: Excretion
| Clearance (CL): | 8.16 | Half-life (T1/2): | 0.553 |
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ADMET: Toxicity
| hERG Blockers: | 0.086 | Human Hepatotoxicity (H-HT): | 0.287 |
| Drug-inuced Liver Injury (DILI): | 0.085 | AMES Toxicity: | 0.691 |
| Rat Oral Acute Toxicity: | 0.825 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.945 | Carcinogencity: | 0.671 |
| Eye Corrosion: | 0.065 | Eye Irritation: | 0.91 |
| Respiratory Toxicity: | 0.899 |
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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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