NPs Basic Information
|
Name |
cladamide
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| Molecular Formula | C42H85NO5 | |
| IUPAC Name* |
2-hydroxy-N-(1,3,4-trihydroxyoctacosan-2-yl)tetradecanamide
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|
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCC
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| InChI |
InChI=1S/C42H85NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-39(45)41(47)38(37-44)43-42(48)40(46)36-34-32-30-27-14-12-10-8-6-4-2/h38-41,44-47H,3-37H2,1-2H3,(H,43,48)/t38-,39+,40+,41-/m0/s1
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|
| InChIKey |
JFQXGMIAKMWZEK-QLLOZFISSA-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: | 684.14 | ALogp: | 10.8 |
| HBD: | 5 | HBA: | 5 |
| Rotatable Bonds: | 39 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 48 | QED Weighted: | 0.034 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.478 | MDCK Permeability: | 0.00000194 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.063 |
| Human Intestinal Absorption (HIA): | 0.129 | 20% Bioavailability (F20%): | 0.522 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 100.84% |
| Volume Distribution (VD): | 0.762 | Fu: | 0.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.125 |
| CYP2C19-inhibitor: | 0.084 | CYP2C19-substrate: | 0.035 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.995 |
| CYP2D6-inhibitor: | 0.07 | CYP2D6-substrate: | 0.011 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.005 |
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ADMET: Excretion
| Clearance (CL): | 3.932 | Half-life (T1/2): | 0.039 |
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ADMET: Toxicity
| hERG Blockers: | 0.846 | Human Hepatotoxicity (H-HT): | 0.01 |
| Drug-inuced Liver Injury (DILI): | 0.023 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.005 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.682 |
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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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