NPs Basic Information
|
Name |
Hexadecanamide
|
| Molecular Formula | C16H33NO | |
| IUPAC Name* |
hexadecanamide
|
|
| SMILES |
CCCCCCCCCCCCCCCC(=O)N
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|
| InChI |
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)
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| InChIKey |
HSEMFIZWXHQJAE-UHFFFAOYSA-N
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|
| Synonyms |
Hexadecanamide; Palmitamide; 629-54-9; Palmitic amide; Cetyl amide; Palmitic acid amide; n-Hexadecanamide; Palmityl amide; Amide 16; Amide HPL; CHEBI:74475; Hexadecanoic acid amide; NSC 3327; QX1MQ82M73; NSC-3327; UNII-QX1MQ82M73; EINECS 211-095-5; PALMITAMIDE [INCI]; SCHEMBL43384; CHEMBL32605; palmitamide (ACD/Name 4.0); 2,6-Dichloro-4-nitropyridine?; DTXSID8044707; SCHEMBL23571900; NSC3327; ZINC8689949; BDBM50463964; LMFA08010009; MFCD00025534; AKOS015839800; NCGC00161182-02; PALMITAMIDE (PALMITIC ACID AMIDE); AS-56522; DB-054345; CS-0081845; FT-0626967; H0067; Q18651888
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|
| CAS | 629-54-9 | |
| PubChem CID | 69421 | |
| ChEMBL ID | CHEMBL32605 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 255.44 | ALogp: | 5.7 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 14 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 43.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.42 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.82 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.682 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.687 | Plasma Protein Binding (PPB): | 97.62% |
| Volume Distribution (VD): | 1.021 | Fu: | 1.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.432 | CYP1A2-substrate: | 0.205 |
| CYP2C19-inhibitor: | 0.428 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.179 | CYP2C9-substrate: | 0.899 |
| CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.074 |
| CYP3A4-inhibitor: | 0.227 | CYP3A4-substrate: | 0.038 |
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ADMET: Excretion
| Clearance (CL): | 4.583 | Half-life (T1/2): | 0.113 |
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ADMET: Toxicity
| hERG Blockers: | 0.332 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.053 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.012 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.052 |
| Eye Corrosion: | 0.174 | Eye Irritation: | 0.931 |
| Respiratory Toxicity: | 0.164 |
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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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