NPs Basic Information
|
Name |
Hexacosane
|
| Molecular Formula | C26H54 | |
| IUPAC Name* |
hexacosane
|
|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCCC
|
|
| InChI |
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
|
|
| InChIKey |
HMSWAIKSFDFLKN-UHFFFAOYSA-N
|
|
| Synonyms |
HEXACOSANE; n-Hexacosane; 630-01-3; Pentacosane, methyl-; 0CI4OKE9VO; CH3-[CH2]24-CH3; NSC-122457; Hexacosane, analytical standard; EINECS 211-124-1; Hexacosane, 99%; MFCD00009354; NSC 122457; HEXACOSANE, N-; UNII-0CI4OKE9VO; DTXSID7060883; CHEBI:32940; HSDB 8356; ZINC6920419; LMFA11000576; NSC122457; AKOS015902503; n-Hexacosane 100 microg/mL in Hexane; AS-56386; DB-054366; CS-0197342; FT-0626959; H0050; D90786; Q151016; Trans-4-hydroxyl-lprolinemethyl esterhydrochloride; CC0EF1C1-42C8-4428-AB5A-41E9C6A177E7
|
|
| CAS | 630-01-3 | |
| PubChem CID | 12407 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 366.7 | ALogp: | 13.7 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 23 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 26 | QED Weighted: | 0.13 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.248 | MDCK Permeability: | 0.00000380 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.092 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 99.98% |
| Volume Distribution (VD): | 5.028 | Fu: | 0.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.137 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.02 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.015 |
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ADMET: Excretion
| Clearance (CL): | 4.348 | Half-life (T1/2): | 0.01 |
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ADMET: Toxicity
| hERG Blockers: | 0.458 | Human Hepatotoxicity (H-HT): | 0.004 |
| Drug-inuced Liver Injury (DILI): | 0.44 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.043 |
| Skin Sensitization: | 0.975 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.997 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.241 |
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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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