NPs Basic Information
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Name |
4-O-methylpestalactam A
|
| Molecular Formula | C11H14ClNO4 | |
| IUPAC Name* |
3-chloro-7-(2-hydroxy-2-methylpropyl)-4-methoxy-1H-azepine-2,5-dione
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|
| SMILES |
COc1c(Cl)c(=O)[nH]c(CC(C)(C)O)cc1=O
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|
| InChI |
InChI=1S/C11H14ClNO4/c1-11(2,16)5-6-4-7(14)9(17-3)8(12)10(15)13-6/h4,16H,5H2,1-3H3,(H,13,15)
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|
| InChIKey |
PIIGXIKFMIZGIW-UHFFFAOYSA-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: | 259.69 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 79.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.852 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.093 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.152 | Plasma Protein Binding (PPB): | 47.45% |
| Volume Distribution (VD): | 0.488 | Fu: | 29.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.172 | CYP1A2-substrate: | 0.775 |
| CYP2C19-inhibitor: | 0.28 | CYP2C19-substrate: | 0.264 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.235 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.177 |
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ADMET: Excretion
| Clearance (CL): | 6.661 | Half-life (T1/2): | 0.74 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.764 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.039 |
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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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