NPs Basic Information
|
Name |
2-Octyldecyl propionate
|
| Molecular Formula | C21H42O2 | |
| IUPAC Name* |
2-octyldecyl propanoate
|
|
| SMILES |
CCCCCCCCC(CCCCCCCC)COC(=O)CC
|
|
| InChI |
InChI=1S/C21H42O2/c1-4-7-9-11-13-15-17-20(19-23-21(22)6-3)18-16-14-12-10-8-5-2/h20H,4-19H2,1-3H3
|
|
| InChIKey |
WNRAEXUQVUIIFS-UHFFFAOYSA-N
|
|
| Synonyms |
2-Octyldecyl propionate
|
|
| CAS | NA | |
| PubChem CID | 91693215 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 326.6 | ALogp: | 9.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 18 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.212 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.76 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.941 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.048 | Plasma Protein Binding (PPB): | 97.44% |
| Volume Distribution (VD): | 2.553 | Fu: | 1.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.174 | CYP1A2-substrate: | 0.194 |
| CYP2C19-inhibitor: | 0.391 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.136 | CYP2C9-substrate: | 0.847 |
| CYP2D6-inhibitor: | 0.537 | CYP2D6-substrate: | 0.051 |
| CYP3A4-inhibitor: | 0.421 | CYP3A4-substrate: | 0.09 |
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ADMET: Excretion
| Clearance (CL): | 5.57 | Half-life (T1/2): | 0.156 |
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ADMET: Toxicity
| hERG Blockers: | 0.318 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.33 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.018 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.955 | Eye Irritation: | 0.958 |
| Respiratory Toxicity: | 0.756 |
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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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