NPs Basic Information
|
Name |
Sporulactone A
|
| Molecular Formula | C12H14O5 | |
| IUPAC Name* |
3-hydroxy-5,7-dimethoxy-3,4-dimethyl-2-benzofuran-1-one
|
|
| SMILES |
COc1cc(OC)c2c(c1C)C(C)(O)OC2=O
|
|
| InChI |
InChI=1S/C12H14O5/c1-6-7(15-3)5-8(16-4)9-10(6)12(2,14)17-11(9)13/h5,14H,1-4H3
|
|
| InChIKey |
WPJVKIYCVOLCNU-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 238.24 | ALogp: | 1.3 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.796 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.652 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.035 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 53.15% |
| Volume Distribution (VD): | 1.123 | Fu: | 30.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.847 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.145 | CYP2C19-substrate: | 0.886 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.718 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.656 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.376 |
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ADMET: Excretion
| Clearance (CL): | 6.048 | Half-life (T1/2): | 0.813 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.389 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.119 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.078 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.325 |
| Respiratory Toxicity: | 0.052 |
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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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