NPs Basic Information
|
Name |
2-(N-vinylacetamide)-4-hydroxymethyl-3-ene-butyrolactone
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| Molecular Formula | C8H9NO4 | |
| IUPAC Name* |
N-[[2-hydroxy-5-(hydroxymethyl)furan-3-yl]methylidene]acetamide
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|
| SMILES |
CC(=O)N=CC1=C(OC(=C1)CO)O
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| InChI |
InChI=1S/C8H9NO4/c1-5(11)9-3-6-2-7(4-10)13-8(6)12/h2-3,10,12H,4H2,1H3
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|
| InChIKey |
ZLNZZZDPBDQATD-UHFFFAOYSA-N
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|
| Synonyms |
2-(N-vinylacetamide)-4-hydroxymethyl-3-ene-butyrolactone
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|
| CAS | NA | |
| PubChem CID | 139590450 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 183.16 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.769 | MDCK Permeability: | 0.00000755 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.156 | Plasma Protein Binding (PPB): | 47.08% |
| Volume Distribution (VD): | 0.636 | Fu: | 72.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.103 | CYP1A2-substrate: | 0.339 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.104 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.229 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 5.32 | Half-life (T1/2): | 0.929 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.645 |
| Drug-inuced Liver Injury (DILI): | 0.862 | AMES Toxicity: | 0.545 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.168 | Carcinogencity: | 0.94 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.062 |
| Respiratory Toxicity: | 0.058 |
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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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